5-chloro-4,6-dimethyl-1,3-benzoxazol-2-amine

• ChemBase ID: 235160
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c12nc(oc2cc(c(c1C)Cl)C)N
• Canonical SMILES: Nc1oc2c(n1)c(C)c(c(c2)C)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-4-3-6-8(5(2)7(4)10)12-9(11)13-6/h3H,1-2H3,(H2,11,12)
• InChIKey: QLEGPUJHPMJYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-1,3-benzoxazol-2-amine
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-1,3-benzoxazol-2-amine
• Synonyms: 5-chloro-4,6-dimethyl-1,3-benzoxazol-2-amine

Database IDs

• MDL Number: MFCD16742790
• PubChem SID: 164291070
• PubChem CID: 62369053

CALCULATED PROPERTIES

• Acid pKa: 14.361484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8054066
• LogD (pH = 7.4): 2.8060684
• Log P: 2.806077
• Molar Refractivity: 51.784 cm^3
• Polarizability: 20.355808 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.891

Product Information

• Purity: 95%