6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine

• ChemBase ID: 54433
• Molecular Formular: C8H9IN2O
• Molecular Mass: 276.07433
• Monoisotopic Mass: 275.97596092
• SMILES: c1(c(cc2c(n1)OCCN2)C)I
• Canonical SMILES: Cc1cc2NCCOc2nc1I
• InChI: InChI=1S/C8H9IN2O/c1-5-4-6-8(11-7(5)9)12-3-2-10-6/h4,10H,2-3H2,1H3
• InChIKey: URBOWKKGCCRBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
• IUPAC Traditional name: 6-iodo-7-methyl-1H,2H,3H-pyrido[2,3-b][1,4]oxazine
• Synonyms: 6-Iodo-7-methyl-2,3-dihydro-1H-pyrido-[2,3-b][1,4]oxazine; 6-Iodo-7-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine; 6-Iodo-7-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine

Database IDs

• CAS Number: 1261365-45-0
• MDL Number: MFCD18374156
• PubChem SID: 162059196
• PubChem CID: 50987687

CALCULATED PROPERTIES

• Molar Refractivity: 57.0144 cm^3
• Polarizability: 21.319626 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9685646
• LogD (pH = 7.4): 1.9685663
• Log P: 1.9685663

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H9IN2O

DETAILS

Sigma Aldrich - ADE001290

Other Notes
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