2-(2-aminoethyl)-1H-1,3-benzodiazole-6-carbonitrile

• ChemBase ID: 802338
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: c12[nH]c(nc1ccc(c2)C#N)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)cc(cc2)C#N
• InChI: InChI=1S/C10H10N4/c11-4-3-10-13-8-2-1-7(6-12)5-9(8)14-10/h1-2,5H,3-4,11H2,(H,13,14)
• InChIKey: QWJIEYFYJVDCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-1H-1,3-benzodiazole-6-carbonitrile
• IUPAC Traditional name: 2-(2-aminoethyl)-3H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-(2-AMINOETHYL)-1H-1,3-BENZODIAZOLE-6-CARBONITRILE

Database IDs

• CAS Number: 237429-65-1

CALCULATED PROPERTIES

• Acid pKa: 11.668942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6780446
• LogD (pH = 7.4): -1.6482304
• Log P: 0.5515478
• Molar Refractivity: 53.1899 cm^3
• Polarizability: 21.62572 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%