(5-chloro-6-methyl-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 306416
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c2c(oc1CN)cc(c(c2)Cl)C
• Canonical SMILES: NCc1oc2c(n1)cc(c(c2)C)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-5-2-8-7(3-6(5)10)12-9(4-11)13-8/h2-3H,4,11H2,1H3
• InChIKey: WZTVPCSBTRIJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-6-methyl-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-chloro-6-methyl-1,3-benzoxazol-2-yl)methanamine
• Synonyms: 1-(5-chloro-6-methyl-1,3-benzoxazol-2-yl)methanamine

Database IDs

• CAS Number: 1035840-75-5
• MDL Number: MFCD09701654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13767667
• LogD (pH = 7.4): 1.3865656
• Log P: 1.6362664
• Molar Refractivity: 50.3695 cm^3
• Polarizability: 20.819035 Å^3
• Polar Surface Area: 52.05 Å^2