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

• ChemBase ID: 50623
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: n1cc(c2c(c1)OCCN2)C=O
• Canonical SMILES: O=Cc1cncc2c1NCCO2
• InChI: InChI=1S/C8H8N2O2/c11-5-6-3-9-4-7-8(6)10-1-2-12-7/h3-5,10H,1-2H2
• InChIKey: AVPDOPKJJSOXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-38-0
• MDL Number: MFCD13563086
• PubChem SID: 162055386
• PubChem CID: 46318223

CALCULATED PROPERTIES

• Acid pKa: 19.784143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68131226
• LogD (pH = 7.4): -0.005848098
• Log P: 0.26165766
• Molar Refractivity: 45.1731 cm^3
• Polarizability: 16.131916 Å^3
• Polar Surface Area: 51.22 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): C8H8N2O2

DETAILS

Sigma Aldrich - ADE001273

Other Notes
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