(2-amino-1-ethyl-1H-1,3-benzodiazol-5-yl)methanol

• ChemBase ID: 245558
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(nc2c(n1CC)ccc(c2)CO)N
• Canonical SMILES: OCc1ccc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C10H13N3O/c1-2-13-9-4-3-7(6-14)5-8(9)12-10(13)11/h3-5,14H,2,6H2,1H3,(H2,11,12)
• InChIKey: HONZTPAEKOEZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-1-ethyl-1H-1,3-benzodiazol-5-yl)methanol
• IUPAC Traditional name: (2-amino-1-ethyl-1,3-benzodiazol-5-yl)methanol
• Synonyms: (2-amino-1-ethyl-1H-1,3-benzodiazol-5-yl)methanol

Database IDs

• MDL Number: MFCD20039021
• PubChem SID: 164301468
• PubChem CID: 71757738

CALCULATED PROPERTIES

• Acid pKa: 14.813478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.45601177
• LogD (pH = 7.4): 0.38427046
• Log P: 0.9279623
• Molar Refractivity: 55.6034 cm^3
• Polarizability: 21.837137 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%