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

• ChemBase ID: 280377
• Molecular Formular: C9H11N3
• Molecular Mass: 161.20374
• Monoisotopic Mass: 161.09529737
• SMILES: n1c([nH]c2c1cccc2)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C9H11N3/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3,(H,11,12)/t6-/m0/s1
• InChIKey: NXSULSSADMIWQD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: (1S)-1-(1H-benzimidazol-2-yl)ethanamine

Database IDs

• MDL Number: MFCD09863480
• PubChem SID: 180665908
• PubChem CID: 693231

CALCULATED PROPERTIES

• Acid pKa: 11.417872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6076069
• LogD (pH = 7.4): 0.031311583
• Log P: 1.0272031
• Molar Refractivity: 47.2628 cm^3
• Polarizability: 19.90794 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.826

Product Information

• Purity: 95%