4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

• ChemBase ID: 101100
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c12c(cc(C(=O)O)cc2)OCCN1C
• Canonical SMILES: CN1CCOc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-11-4-5-14-9-6-7(10(12)13)2-3-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: XWYHWMDBIRZPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
• Synonyms: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

Database IDs

• CAS Number: 532391-89-2
• MDL Number: MFCD02682041
• PubChem SID: 162087249
• PubChem CID: 2795296

CALCULATED PROPERTIES

• Acid pKa: 4.4798293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35119423
• LogD (pH = 7.4): -1.4155891
• Log P: 1.4096764
• Molar Refractivity: 52.237 cm^3
• Polarizability: 19.299244 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%