ContaminantDB: cornecain

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:11:52 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043718

Identification

Common Name

cornecain

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Dimethylamino)-2-hydroxypropyl 4-(propylamino)benzoic acid	Generator

Chemical Formula

C₁₅H₂₄N₂O₃

Average Molecular Mass

280.368 g/mol

Monoisotopic Mass

280.179 g/mol

CAS Registry Number

3686-68-8

IUPAC Name

3-(dimethylamino)-2-hydroxypropyl 4-(propylamino)benzoate

Traditional Name

3-(dimethylamino)-2-hydroxypropyl 4-(propylamino)benzoate

SMILES

CCCNC1=CC=C(C=C1)C(=O)OCC(O)CN(C)C

InChI Identifier

InChI=1S/C15H24N2O3/c1-4-9-16-13-7-5-12(6-8-13)15(19)20-11-14(18)10-17(2)3/h5-8,14,16,18H,4,9-11H2,1-3H3

InChI Key

SIVHMKRQTQHNIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Amino acid or derivatives
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Secondary amine
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.72 g/L	ALOGPS
logP	2.25	ALOGPS
logP	1.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.53 m³·mol⁻¹	ChemAxon
Polarizability	32.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-4890000000-040ed82f50e93514bb58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9310000000-e31dd893c4655e240e86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-652ba74d333aab0a9622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0970000000-2da533f7d400f0585d7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-99bca445a6f631e482b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-4900000000-8952f53b8081c3f9710d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

20142

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

cornecain (CHEM043718)

Structure for CHEM043718: cornecain