6-amino-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 308658
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: c12c(OCC(=O)N1)c(cc(c2)N)Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2Cl)N
• InChI: InChI=1S/C8H7ClN2O2/c9-5-1-4(10)2-6-8(5)13-3-7(12)11-6/h1-2H,3,10H2,(H,11,12)
• InChIKey: VSFNECHUKMCBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-8-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-amino-8-chloro-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-amino-8-chloro-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• CAS Number: 813425-06-8
• MDL Number: MFCD12827478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5207862
• LogD (pH = 7.4): 0.5295806
• Log P: 0.52973264
• Molar Refractivity: 50.3303 cm^3
• Polarizability: 18.278645 Å^3
• Polar Surface Area: 64.35 Å^2