2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine

• ChemBase ID: 24724
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1cn(c2c1cccc2)CCN
• Canonical SMILES: NCCn1cnc2c1cccc2
• InChI: InChI=1S/C9H11N3/c10-5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6,10H2
• InChIKey: LXZGUUDIJIOTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)ethanamine; 2-(1H-1,3-benzodiazol-1-yl)ethanamine
• Synonyms: 2-Benzoimidazol-1-yl-ethylamine; 2-(1H-1,3-benzodiazol-1-yl)ethan-1-amine; 2-(1H-Benzimidazol-1-yl)ethanamine

Database IDs

• CAS Number: 112947-93-0; 55661-34-2
• MDL Number: MFCD01050197
• PubChem SID: 160988031
• PubChem CID: 41504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.616836
• LogD (pH = 7.4): -1.5353575
• Log P: 0.68619627
• Molar Refractivity: 47.815 cm^3
• Polarizability: 19.824724 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.762
• Hydrophobicity(logP): 0.828

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%