2-(1H-1,3-benzodiazol-2-yl)prop-2-en-1-amine

• ChemBase ID: 115762
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(nc2c([nH]1)cccc2)C(=C)CN
• Canonical SMILES: NCC(=C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H11N3/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10/h2-5H,1,6,11H2,(H,12,13)
• InChIKey: JGMPQFICHFUWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)prop-2-en-1-amine
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)prop-2-en-1-amine
• Synonyms: [2-(1H-benzimidazol-2-yl)prop-2-en-1-yl]amine hydrochloride

Database IDs

• MDL Number: MFCD16652928
• PubChem SID: 162100429
• PubChem CID: 49657813

CALCULATED PROPERTIES

• Acid pKa: 11.508588
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6983211
• LogD (pH = 7.4): -0.37735426
• Log P: 1.2854927
• Molar Refractivity: 51.8462 cm^3
• Polarizability: 21.60705 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.158

Product Information

• Purity: 95+%
• Salt Data: HCl