4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

• ChemBase ID: 43492
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12N(CCOc2ccc(c1)C(=O)O)C
• Canonical SMILES: CN1CCOc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-11-4-5-14-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: RVIQTACOFRNOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
• Synonyms: 4-Methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD12025919
• PubChem SID: 162048255
• PubChem CID: 45588264

CALCULATED PROPERTIES

• Acid pKa: 5.03921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82011116
• LogD (pH = 7.4): -0.92456627
• Log P: 1.4096764
• Molar Refractivity: 52.237 cm^3
• Polarizability: 19.299423 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%