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

• ChemBase ID: 54527
• Molecular Formular: C12H15IN2O3
• Molecular Mass: 362.16357
• Monoisotopic Mass: 362.01274035
• SMILES: c1(ccc2c(n1)OCCN2C(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(N1CCOc2c1ccc(n2)I)OC(C)(C)C
• InChI: InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-6-7-17-10-8(15)4-5-9(13)14-10/h4-5H,6-7H2,1-3H3
• InChIKey: WUIDSMOCKFSZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214932-35-0
• MDL Number: MFCD18374154
• PubChem SID: 162059290
• PubChem CID: 50986453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.757394
• LogD (pH = 7.4): 2.757394
• Log P: 2.757394
• Molar Refractivity: 75.1875 cm^3
• Polarizability: 29.539228 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H15IN2O3

DETAILS

Sigma Aldrich - ADE001288

Other Notes
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