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

• ChemBase ID: 91371
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: n1(cnc2ccccc12)CCN.Cl
• Canonical SMILES: NCCn1cnc2c1cccc2.Cl
• InChI: InChI=1S/C9H11N3.ClH/c10-5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6,10H2;1H
• InChIKey: GYTKAIRYCATWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1085300-74-8
• MDL Number: MFCD07366475
• PubChem SID: 162078070
• PubChem CID: 44119704

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

• Hydrophobicity(logP): 0.828

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%