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

• ChemBase ID: 811013
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c12OCC(Nc1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c(N1)cccc2
• InChI: InChI=1S/C9H9NO3/c11-9(12)7-5-13-8-4-2-1-3-6(8)10-7/h1-4,7,10H,5H2,(H,11,12)
• InChIKey: XJOVYLOTGICYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
• Synonyms: 3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1260643-24-0

CALCULATED PROPERTIES

• Acid pKa: 3.84536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.92977846
• LogD (pH = 7.4): -2.4352682
• Log P: 0.80676734
• Molar Refractivity: 46.5759 cm^3
• Polarizability: 17.49906 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%