5-(propan-2-yl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 810735
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c12[nH]c(nc1cc(cc2)C(C)C)N
• Canonical SMILES: CC(c1ccc2c(c1)nc([nH]2)N)C
• InChI: InChI=1S/C10H13N3/c1-6(2)7-3-4-8-9(5-7)13-10(11)12-8/h3-6H,1-2H3,(H3,11,12,13)
• InChIKey: TUVWHGCFBVRNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-isopropyl-1H-1,3-benzodiazol-2-amine
• Synonyms: 5-ISOPROPYL-1H-BENZIMIDAZOLE-2-AMINE

Database IDs

• CAS Number: 1060803-20-4

CALCULATED PROPERTIES

• Acid pKa: 12.782415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.94147164
• LogD (pH = 7.4): 1.4194362
• Log P: 2.3598373
• Molar Refractivity: 53.333 cm^3
• Polarizability: 21.258268 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%