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

• ChemBase ID: 51690
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1cc(c2c(c1)OCCN2)C#N
• Canonical SMILES: N#Cc1cncc2c1NCCO2
• InChI: InChI=1S/C8H7N3O/c9-3-6-4-10-5-7-8(6)11-1-2-12-7/h4-5,11H,1-2H2
• InChIKey: DVJWNFFEBFNWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1228666-02-1
• MDL Number: MFCD15530319
• PubChem SID: 162056453
• PubChem CID: 46318224

CALCULATED PROPERTIES

• Acid pKa: 19.361885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3357145
• LogD (pH = 7.4): -0.24605523
• Log P: -0.2447485
• Molar Refractivity: 44.3107 cm^3
• Polarizability: 16.054607 Å^3
• Polar Surface Area: 57.94 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): C8H7N3O

DETAILS

Sigma Aldrich - ADE001274

Other Notes
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