4-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride

• ChemBase ID: 30436
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c(n(c2c1cc(cc2)N)C)CCC(O)C.Cl.Cl
• Canonical SMILES: CC(CCc1nc2c(n1C)ccc(c2)N)O.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-8(16)3-6-12-14-10-7-9(13)4-5-11(10)15(12)2;;/h4-5,7-8,16H,3,6,13H2,1-2H3;2*1H
• InChIKey: YAUBTVLZXWHUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride
• IUPAC Traditional name: 4-(5-amino-1-methyl-1,3-benzodiazol-2-yl)butan-2-ol dihydrochloride
• Synonyms: 4-(5-amino-1-methyl-1H-benzo[d]imidazol-2-yl)butan-2-ol dihydrochloride; 4-(5-Amino-1-methyl-1H-benzoimidazol-2-yl)-butan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD03872214
• PubChem SID: 160993743
• PubChem CID: 46736404

CALCULATED PROPERTIES

• Acid pKa: 15.647719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43398258
• LogD (pH = 7.4): 0.5551717
• Log P: 0.9023198
• Molar Refractivity: 64.5817 cm^3
• Polarizability: 25.451218 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl