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

• ChemBase ID: 308361
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1c2c(n(c1)CCCO)ccc(c2)N
• Canonical SMILES: OCCCn1cnc2c1ccc(c2)N
• InChI: InChI=1S/C10H13N3O/c11-8-2-3-10-9(6-8)12-7-13(10)4-1-5-14/h2-3,6-7,14H,1,4-5,11H2
• InChIKey: YTAHHOGABYQTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,3-benzodiazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-amino-1,3-benzodiazol-1-yl)propan-1-ol
• Synonyms: 3-(5-amino-1H-benzimidazol-1-yl)-1-propanol

Database IDs

• CAS Number: 883544-22-7
• MDL Number: MFCD08146579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8492526
• LogD (pH = 7.4): -0.1338619
• Log P: 0.024111837
• Molar Refractivity: 55.7233 cm^3
• Polarizability: 21.843082 Å^3
• Polar Surface Area: 64.07 Å^2