6-(methoxycarbonyl)-4,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-ium iodide

• ChemBase ID: 43484
• Molecular Formular: C12H16INO3
• Molecular Mass: 349.16481
• Monoisotopic Mass: 349.01749138
• SMILES: [N+]1(c2cc(C(=O)OC)ccc2OCC1)(C)C.[I-]
• Canonical SMILES: COC(=O)c1ccc2c(c1)[N+](C)(C)CCO2.[I-]
• InChI: InChI=1S/C12H16NO3.HI/c1-13(2)6-7-16-11-5-4-9(8-10(11)13)12(14)15-3;/h4-5,8H,6-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: YFLOBCXEXCTNAB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxycarbonyl)-4,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-ium iodide
• IUPAC Traditional name: 6-(methoxycarbonyl)-4,4-dimethyl-2,3-dihydro-1,4-benzoxazin-4-ium iodide
• Synonyms: 6-(Methoxycarbonyl)-4,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-4-ium iodide

Database IDs

• MDL Number: MFCD12025913
• PubChem SID: 162048247
• PubChem CID: 45588259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2927692
• LogD (pH = 7.4): -2.2927692
• Log P: -2.2927692
• Molar Refractivity: 72.1988 cm^3
• Polarizability: 23.504295 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%