tert-butyl 7-iodo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-4-carboxylate

• ChemBase ID: 50604
• Molecular Formular: C12H15IN2O3
• Molecular Mass: 362.16357
• Monoisotopic Mass: 362.01274035
• SMILES: c1(cnc2c(c1)OCCN2C(=O)OC(C)(C)C)I
• Canonical SMILES: Ic1cnc2c(c1)OCCN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(16)15-4-5-17-9-6-8(13)7-14-10(9)15/h6-7H,4-5H2,1-3H3
• InChIKey: AJYLOKUCOHNRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-iodo-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-4-carboxylate
• IUPAC Traditional name: tert-butyl 7-iodo-2H,3H-pyrido[3,2-b][1,4]oxazine-4-carboxylate
• Synonyms: tert-Butyl 7-iodo-2H-pyrido[3,2-b][1,4]oxazine-4(3H)-carboxylate; tert-Butyl 7-iodo-2H-pyrido[3,2-b][1,4]oxazine-4(3H)-carboxylate

Database IDs

• CAS Number: 1198108-82-5
• MDL Number: MFCD13176664
• PubChem SID: 162055367
• PubChem CID: 46737977

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7248034
• LogD (pH = 7.4): 2.7248063
• Log P: 2.7248063
• Molar Refractivity: 75.4794 cm^3
• Polarizability: 29.463226 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 - ADE001253

Other Notes
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