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

• ChemBase ID: 87377
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N1(c2ccccc2OC(C1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C10H11NO3/c1-11-6-9(10(12)13)14-8-5-3-2-4-7(8)11/h2-5,9H,6H2,1H3,(H,12,13)
• InChIKey: SSVIRLKDUUXSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
• Synonyms: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid; 3,4-Dihydro-4-methyl-2H-1,4-benzoxazine-2-carboxylic acid 97%

Database IDs

• CAS Number: 212578-38-6
• MDL Number: MFCD11506351
• PubChem SID: 162074480
• PubChem CID: 10845449

CALCULATED PROPERTIES

• Acid pKa: 3.7678452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29498106
• LogD (pH = 7.4): -1.8365014
• Log P: 1.442033
• Molar Refractivity: 50.8107 cm^3
• Polarizability: 19.327589 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%