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

• ChemBase ID: 44754
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CNc2c(O1)cccc2
• InChI: InChI=1S/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)
• InChIKey: VNTNLTOJGXENIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90563-93-2
• MDL Number: MFCD05865108
• PubChem SID: 162049517
• PubChem CID: 3826952

CALCULATED PROPERTIES

• Acid pKa: 2.6584349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0116496
• LogD (pH = 7.4): -2.4556959
• Log P: -0.48049095
• Molar Refractivity: 46.5759 cm^3
• Polarizability: 17.498959 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C; 76 - 78°C
• Hydrophobicity(logP): 0.764

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%