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

• ChemBase ID: 804937
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: NCc1oc2c(n1)cc(cc2)Cl
• Canonical SMILES: NCc1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C8H7ClN2O/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4,10H2
• InChIKey: JNUWJMBBBWTDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-chloro-1,3-benzoxazol-2-yl)methanamine
• Synonyms: (5-CHLORO-1,3-BENZOXAZOL-2-YL)METHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64673376
• LogD (pH = 7.4): 0.8751883
• Log P: 1.1228449
• Molar Refractivity: 45.3283 cm^3
• Polarizability: 19.057226 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%