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

• ChemBase ID: 261355
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)CC(O)CN
• Canonical SMILES: Cc1cc2c(cc1C)ncn2CC(CN)O
• InChI: InChI=1S/C12H17N3O/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
• InChIKey: XPRVSNSRIYMSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808584
• PubChem SID: 164317265
• PubChem CID: 20116474

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

• Hydrophobicity(logP): 0.948

Product Information

• Purity: 95%