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

• ChemBase ID: 50664
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1ncc2c(c1)NCCO2
• Canonical SMILES: C1COc2c(N1)ccnc2
• InChI: InChI=1S/C7H8N2O/c1-2-8-5-7-6(1)9-3-4-10-7/h1-2,5,9H,3-4H2
• InChIKey: AMSFZNPHLRKOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 194022-45-2
• MDL Number: MFCD13176662
• PubChem SID: 162055427
• PubChem CID: 21961536

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0822842
• LogD (pH = 7.4): -0.8668552
• Log P: -0.100844696
• Molar Refractivity: 38.5891 cm^3
• Polarizability: 14.202825 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H8N2O

DETAILS

Sigma Aldrich - ADE001246

Other Notes
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