ContaminantDB: 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:49:34 UTC

Update Date

2016-11-09 01:22:54 UTC

Accession Number

CHEM043329

Identification

Common Name

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-

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
Tert-butyl 3-(6-bromo-1H-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid	Generator

Chemical Formula

C₁₈H₂₂BrN₃O₂

Average Molecular Mass

392.297 g/mol

Monoisotopic Mass

391.090 g/mol

CAS Registry Number

1256387-74-2

IUPAC Name

tert-butyl 3-(6-bromo-1H-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

Traditional Name

tert-butyl 3-(5-bromo-3H-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

SMILES

CC(C)(C)OC(=O)N1C2CCC(C2)C1C1=NC2=C(N1)C=C(Br)C=C2

InChI Identifier

InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)

InChI Key

IODPTNKFQCJTSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Piperidinecarboxylic acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Aryl bromide
Aryl halide
Piperidine
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrolidine
Carbamic acid ester
Carbonic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.028 g/L	ALOGPS
logP	4.41	ALOGPS
logP	3.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.11	ChemAxon
pKa (Strongest Basic)	4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.46 m³·mol⁻¹	ChemAxon
Polarizability	38.31 Å³	ChemAxon
Number of Rings	4	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	splash10-000l-0039000000-bb98a920e179813258f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-4089000000-d28b502536299d1efaef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9270000000-41856f81381b2e4b8301	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-f15d2d112f7a6d62955a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00r6-3019000000-5dc42eeab88e1124b0d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9251000000-aac4c4834c25d99997ed	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

66620339

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

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)- (CHEM043329)

Structure for CHEM043329: 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1H-benzimidazol-2-yl)-, 1,1-dimethylethyl ester, (1R,3S,4S)-