3-[5-amino-2-(1-hydroxyethyl)-1H-1,3-benzodiazol-1-yl]propan-1-ol

• ChemBase ID: 31549
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1c(n(c2c1cc(cc2)N)CCCO)C(O)C
• Canonical SMILES: OCCCn1c(nc2c1ccc(c2)N)C(O)C
• InChI: InChI=1S/C12H17N3O2/c1-8(17)12-14-10-7-9(13)3-4-11(10)15(12)5-2-6-16/h3-4,7-8,16-17H,2,5-6,13H2,1H3
• InChIKey: PTCJZKPUUGAXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-2-(1-hydroxyethyl)-1H-1,3-benzodiazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-amino-2-(1-hydroxyethyl)-1,3-benzodiazol-1-yl]propan-1-ol
• Synonyms: 3-[5-Amino-2-(1-hydroxy-ethyl)-benzoimidazol-1-yl] -propan-1-ol

Database IDs

• MDL Number: MFCD08690207
• PubChem SID: 160994856
• PubChem CID: 18524868

CALCULATED PROPERTIES

• Acid pKa: 13.854043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.70135134
• LogD (pH = 7.4): -0.119313486
• Log P: -0.101307236
• Molar Refractivity: 66.3601 cm^3
• Polarizability: 26.136492 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false