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

• ChemBase ID: 40330
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: C1(C(=O)Nc2c(O1)cccn2)(C(=O)O)C
• Canonical SMILES: CC1(Oc2cccnc2NC1=O)C(=O)O
• InChI: InChI=1S/C9H8N2O4/c1-9(8(13)14)7(12)11-6-5(15-9)3-2-4-10-6/h2-4H,1H3,(H,13,14)(H,10,11,12)
• InChIKey: BQBSUGPNZXJKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04124560
• PubChem SID: 162045093
• PubChem CID: 4317073

CALCULATED PROPERTIES

• Acid pKa: 2.176389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9899249
• LogD (pH = 7.4): -2.9240396
• Log P: -0.8299442
• Molar Refractivity: 49.6751 cm^3
• Polarizability: 18.619625 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183 °C; 181-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%