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

• ChemBase ID: 13098
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: c1(ccc2c(c1)nc([nH]2)C(C)C)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc([nH]2)C(C)C.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10;;/h3-6H,11H2,1-2H3,(H,12,13);2*1H
• InChIKey: IDNXESWMNMMWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-isopropyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Isopropyl-1H-benzoimidazol-5-ylamine dihydrochloride; 2-isopropyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD02153263
• PubChem SID: 160976405
• PubChem CID: 17368608

CALCULATED PROPERTIES

• Acid pKa: 13.403511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.45038807
• LogD (pH = 7.4): 1.4193755
• Log P: 1.7971649
• Molar Refractivity: 53.311 cm^3
• Polarizability: 21.25854 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl