5-chloro-2-methyl-1,3-benzoxazol-6-amine

• ChemBase ID: 798436
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: c12oc(nc1cc(c(c2)N)Cl)C
• Canonical SMILES: Cc1oc2c(n1)cc(c(c2)N)Cl
• InChI: InChI=1S/C8H7ClN2O/c1-4-11-7-2-5(9)6(10)3-8(7)12-4/h2-3H,10H2,1H3
• InChIKey: VZICVFYCZDSEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1,3-benzoxazol-6-amine
• IUPAC Traditional name: 5-chloro-2-methyl-1,3-benzoxazol-6-amine
• Synonyms: 2-methyl-5-chloro-6-benzoxazolamine

Database IDs

• CAS Number: 323579-00-6

CALCULATED PROPERTIES

• Acid pKa: 18.914396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2179896
• LogD (pH = 7.4): 1.2180481
• Log P: 1.2180488
• Molar Refractivity: 46.669 cm^3
• Polarizability: 18.600386 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%