4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid

• ChemBase ID: 75862
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: n1cc(cc2c1N(CCO2)C)C(=O)O
• Canonical SMILES: CN1CCOc2c1ncc(c2)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-11-2-3-14-7-4-6(9(12)13)5-10-8(7)11/h4-5H,2-3H2,1H3,(H,12,13)
• InChIKey: JTDUYLQIBHWRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid
• IUPAC Traditional name: 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid
• Synonyms: 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid; 7-Carboxy-3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine; 3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid 97%

Database IDs

• CAS Number: 915707-58-3
• MDL Number: MFCD09065017
• PubChem SID: 162040780
• PubChem CID: 24229645

CALCULATED PROPERTIES

• Acid pKa: 1.8902617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9326608
• LogD (pH = 7.4): -2.0517366
• Log P: -0.8420763
• Molar Refractivity: 50.3936 cm^3
• Polarizability: 18.45343 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231.5-280°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%