3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid

• ChemBase ID: 180454
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: O1CCNc2c1c(ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1OCCN2
• InChI: InChI=1S/C9H9NO3/c11-9(12)6-2-1-3-7-8(6)13-5-4-10-7/h1-3,10H,4-5H2,(H,11,12)
• InChIKey: NIKDSBLTDYBAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
• Synonyms: 3,4-Dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid

Database IDs

• CAS Number: 1007875-97-5
• PubChem SID: 164236364
• PubChem CID: 53403841

CALCULATED PROPERTIES

• Acid pKa: 3.4124982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4445819
• LogD (pH = 7.4): -2.0900578
• Log P: -0.03915291
• Molar Refractivity: 48.0022 cm^3
• Polarizability: 17.473635 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true