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

• ChemBase ID: 50621
• Molecular Formular: C7H7IN2O
• Molecular Mass: 262.04775
• Monoisotopic Mass: 261.96031085
• SMILES: c12c(NCCO1)ccc(n2)I
• Canonical SMILES: Ic1ccc2c(n1)OCCN2
• InChI: InChI=1S/C7H7IN2O/c8-6-2-1-5-7(10-6)11-4-3-9-5/h1-2,9H,3-4H2
• InChIKey: JMOGCZVMMIYNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-61-9
• MDL Number: MFCD13563084
• PubChem SID: 162055384
• PubChem CID: 46318220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4551444
• LogD (pH = 7.4): 1.4551449
• Log P: 1.4551449
• Molar Refractivity: 51.9732 cm^3
• Polarizability: 19.590965 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): C7H7IN2O

DETAILS

Sigma Aldrich - ADE001270

Other Notes
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