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

• ChemBase ID: 10861
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: n1c([nH]c2c1cc(cc2)OCC)NCCCO
• Canonical SMILES: OCCCNc1nc2c([nH]1)ccc(c2)OCC
• InChI: InChI=1S/C12H17N3O2/c1-2-17-9-4-5-10-11(8-9)15-12(14-10)13-6-3-7-16/h4-5,8,16H,2-3,6-7H2,1H3,(H2,13,14,15)
• InChIKey: RIKFMEMXWSZGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
• Synonyms: 3-(5-Ethoxy-1H-benzoimidazol-2-ylamino)-propan-1-ol

Database IDs

• CAS Number: 301163-46-2
• MDL Number: MFCD00965585
• PubChem SID: 160974168
• PubChem CID: 2063661

CALCULATED PROPERTIES

• Acid pKa: 12.751912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33173352
• LogD (pH = 7.4): 0.6839561
• Log P: 0.98552656
• Molar Refractivity: 67.0051 cm^3
• Polarizability: 26.274881 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false