ContaminantDB: 1-Aminocyclopropanecarboxylic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 01:42:25 UTC

Update Date

2016-11-09 01:19:01 UTC

Accession Number

CHEM030176

Identification

Common Name

1-Aminocyclopropanecarboxylic acid

Class

Small Molecule

Description

A non-proteinogenic alpha-amino acid consisting of cyclopropane having amino and carboxy substituents both at the 1-position.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminocyclopropane-1-carboxylic acid	ChEBI
ACC	ChEBI
1-Aminocyclopropane-1-carboxylate	Generator
1-Aminocyclopropanecarboxylate	Generator
1-Amino-1-carboxycyclopropane	HMDB
1-Amino-cyclopropanecarboxylic acid	HMDB
1-Aminocyclopropane-1-1-carboxylic acid	HMDB
1-Aminocyclopropanecarboxylic acid hydrochloride	HMDB
ACPC	HMDB
alpha-Aminocyclopropane carboxylic acid	HMDB
alpha-Aminocyclopropanecarboxylic acid	HMDB
Aminocyclopropane carboxylic acid	HMDB
1-Aminocyclopropane-1-carboxylic acid hydrochloride	HMDB
ACC acid	HMDB
1-Aminocyclopropane-1-carboxylic acid, 14C-labeled	HMDB
1-Aminocyclopropane carboxylic acid	HMDB

Chemical Formula

C₄H₇NO₂

Average Molecular Mass

101.104 g/mol

Monoisotopic Mass

101.048 g/mol

CAS Registry Number

22059-21-8

IUPAC Name

1-aminocyclopropane-1-carboxylic acid

Traditional Name

1-aminocyclopropane-1-carboxylic acid

SMILES

NC1(CC1)C(O)=O

InChI Identifier

InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)

InChI Key

PAJPWUMXBYXFCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
1-aminocyclopropane-1-carboxylic acid or derivatives
Cyclopropanecarboxylic acid
Cyclopropanecarboxylic acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:18053 )
non-proteinogenic alpha-amino acid (CHEBI:18053 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	437 g/L	ALOGPS
logP	-3	ALOGPS
logP	-2.7	ChemAxon
logS	0.64	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	23.25 m³·mol⁻¹	ChemAxon
Polarizability	9.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-001i-9500000000-33713ec79986844e5473	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0ufr-3950000000-776d858758510d8fe3b8	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00di-1910000000-acee5ab7198285e8e50d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-1910000000-836cd3fd9e3e118fac61	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-7a5478a80a1eb32d4b7a	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9720000000-bc94d2ac28653eae38a4	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-1910000000-acee5ab7198285e8e50d	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-001i-9500000000-33713ec79986844e5473	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0ufr-3950000000-776d858758510d8fe3b8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0920000000-af1ef43c6c84ceb25d5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9000000000-0f66197492d04223590a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9000000000-04cd2ffae30e797b9ce8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0udi-1900000000-6ca112489bfda003824d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-9000000000-bd4a1c4cd402aa288a76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udi-1900000000-a1d7dde23e88cd41768a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0udi-1900000000-efae844e876c90b68fef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0900000000-77275125d96326d211b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0pb9-9600000000-4cea9188f7383df64f1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-5861b86b1d52224d6d5a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0udi-0900000000-c12f74f5ce8426ebe0e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-0cf1dc762da1017c4bf1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-5427542157349cef7448	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0zfr-9500000000-c324043aa89350c20bcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-9c0d99437bc01184ab13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-1964bf27f6666638291d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-7ee46f95fa62461bc5ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-9100000000-ea0b2d7958408cd5c913	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9300000000-244f710bfae169c961d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-5f673119a666f94f5dd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-2efefbe38e98daf65e22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-2900000000-29f725068caae526a7b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-7900000000-02a1bc1d5a77ccf4ada2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-22d9ef8cfddff91b4c31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-29f9d0ca1a1b141ffd59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-4cffd7860609fa400e71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-91482ac0f7314897ce88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-93fa1586f0ebdee30e20	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum