7-amino-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 31773
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: N1c2c(cc(c(c2)Cl)N)OCC1=O
• Canonical SMILES: O=C1COc2c(N1)cc(c(c2)N)Cl
• InChI: InChI=1S/C8H7ClN2O2/c9-4-1-6-7(2-5(4)10)13-3-8(12)11-6/h1-2H,3,10H2,(H,11,12)
• InChIKey: RXHIJDUZDJCOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-amino-6-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-Amino-6-chloro-4H-benzo[1,4]oxazin-3-one; 7-amino-6-chloro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 40401-45-4
• MDL Number: MFCD08444635
• PubChem SID: 160995080
• PubChem CID: 14176257

CALCULATED PROPERTIES

• Acid pKa: 12.117403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5295967
• LogD (pH = 7.4): 0.52972305
• Log P: 0.52973264
• Molar Refractivity: 50.3303 cm^3
• Polarizability: 18.256693 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.501

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%