4-carbamoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

• ChemBase ID: 258405
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: N1(C(=O)N)CC(Oc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2ccccc2N(C1)C(=O)N
• InChI: InChI=1S/C10H10N2O4/c11-10(15)12-5-8(9(13)14)16-7-4-2-1-3-6(7)12/h1-4,8H,5H2,(H2,11,15)(H,13,14)
• InChIKey: CGSCJPNEWIFPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
• IUPAC Traditional name: 4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• Synonyms: 4-carbamoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09732775
• PubChem SID: 164314315
• PubChem CID: 16786037

CALCULATED PROPERTIES

• Acid pKa: 3.3179157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0636199
• LogD (pH = 7.4): -3.3200243
• Log P: 0.1022201
• Molar Refractivity: 53.0377 cm^3
• Polarizability: 20.608067 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%