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

• ChemBase ID: 16438
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c12c([nH]c(n1)NCCCO)ccc(c2)OC
• Canonical SMILES: OCCCNc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C11H15N3O2/c1-16-8-3-4-9-10(7-8)14-11(13-9)12-5-2-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
• InChIKey: JLPBLFOJWKMBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00965584
• PubChem SID: 160979745
• PubChem CID: 2292259

CALCULATED PROPERTIES

• Acid pKa: 12.757907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.69085544
• LogD (pH = 7.4): 0.32217455
• Log P: 0.6287186
• Molar Refractivity: 62.2565 cm^3
• Polarizability: 24.432802 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false