1-amino-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 261291
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(O)CN.Cl.Cl
• Canonical SMILES: NCC(Cn1cnc2c1cc(C)c(c2)C)O.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-8-3-11-12(4-9(8)2)15(7-14-11)6-10(16)5-13;;/h3-4,7,10,16H,5-6,13H2,1-2H3;2*1H
• InChIKey: LCFIKCQOEXVERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-amino-3-(5,6-dimethyl-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-amino-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD12912843
• PubChem SID: 164317201
• PubChem CID: 45791760

CALCULATED PROPERTIES

• Acid pKa: 14.434678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5218241
• LogD (pH = 7.4): -1.1649005
• Log P: 1.0827041
• Molar Refractivity: 63.8599 cm^3
• Polarizability: 25.774136 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.948

Product Information

• Purity: 95%