1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid

• ChemBase ID: 51691
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1cc(c2c(c1)OCCN2)C(=O)O
• Canonical SMILES: OC(=O)c1cncc2c1NCCO2
• InChI: InChI=1S/C8H8N2O3/c11-8(12)5-3-9-4-6-7(5)10-1-2-13-6/h3-4,10H,1-2H2,(H,11,12)
• InChIKey: BGWLZCXLMXVDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid
• IUPAC Traditional name: 1H,2H,3H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid
• Synonyms: 2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid; 2,3-Dihydro-1H-pyrido[3,4-b][1,4]oxazine-8-carboxylic acid

Database IDs

• CAS Number: 1228665-92-6
• MDL Number: MFCD15530320
• PubChem SID: 162056454
• PubChem CID: 46318225

CALCULATED PROPERTIES

• Acid pKa: 2.602366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0076368
• LogD (pH = 7.4): -1.0357745
• Log P: -1.0086871
• Molar Refractivity: 45.8453 cm^3
• Polarizability: 16.631058 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N2O3

DETAILS

Sigma Aldrich - ADE001275

Other Notes
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