1-benzyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione

• ChemBase ID: 53321
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c1cnc2c(c1)c(=O)oc(=O)n2Cc1ccccc1
• Canonical SMILES: O=c1oc(=O)c2c(n1Cc1ccccc1)nccc2
• InChI: InChI=1S/C14H10N2O3/c17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10/h1-8H,9H2
• InChIKey: IOTFENHDTBFXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazine-2,4-dione
• IUPAC Traditional name: 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione
• Synonyms: 1-Benzyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione

Database IDs

• CAS Number: 97484-73-6
• MDL Number: MFCD17011893
• PubChem SID: 162058084
• PubChem CID: 13425103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4414284
• LogD (pH = 7.4): 2.4414325
• Log P: 2.4414325
• Molar Refractivity: 67.7114 cm^3
• Polarizability: 25.773407 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%