7-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

• ChemBase ID: 242062
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(=O)n(c2c(o1)c(N)ccc2)C.Cl
• Canonical SMILES: Nc1cccc2c1oc(=O)n2C.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c1-10-6-4-2-3-5(9)7(6)12-8(10)11;/h2-4H,9H2,1H3;1H
• InChIKey: JDYVKIGGWJNNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
• IUPAC Traditional name: 7-amino-3-methyl-1,3-benzoxazol-2-one hydrochloride
• Synonyms: 7-amino-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD22565975
• PubChem SID: 164297972
• PubChem CID: 71756939

CALCULATED PROPERTIES

• Acid pKa: 19.357716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3665821
• LogD (pH = 7.4): 0.3667644
• Log P: 0.36676672
• Molar Refractivity: 44.0805 cm^3
• Polarizability: 16.316906 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%