5-chloro-7-methyl-1,3-benzoxazol-2-amine

• ChemBase ID: 285771
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1c(oc2c1cc(cc2C)Cl)N
• Canonical SMILES: Clc1cc(C)c2c(c1)nc(o2)N
• InChI: InChI=1S/C8H7ClN2O/c1-4-2-5(9)3-6-7(4)12-8(10)11-6/h2-3H,1H3,(H2,10,11)
• InChIKey: GJFBSBJBPSHPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-chloro-7-methyl-1,3-benzoxazol-2-amine
• Synonyms: 5-chloro-7-methyl-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD16742778
• PubChem SID: 180671302
• PubChem CID: 62368889

CALCULATED PROPERTIES

• Acid pKa: 14.270523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2918618
• LogD (pH = 7.4): 2.2926455
• Log P: 2.2926555
• Molar Refractivity: 46.7428 cm^3
• Polarizability: 18.595472 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%