phenyl N-[(2H7)propan-2-yl]carbamate

• ChemBase ID: 173716
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: O(C(=O)NC(C)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)Oc1ccccc1)C
• InChI: InChI=1S/C10H13NO2/c1-8(2)11-10(12)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
• InChIKey: RJUVFGTVVVYSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[(^2H₇)propan-2-yl]carbamate
• IUPAC Traditional name: phenyl N-[(^2H₇)propan-2-yl]carbamate
• Synonyms: Phenyl Isopropylcarbamate-d7; NSC 190576-d7; (1-Methylethyl)carbamic Acid-d7 Phenyl Ester; N-(1-Methylethyl)carbamic Acid-d7 Phenyl Ester

Database IDs

• PubChem SID: 164229626
• PubChem CID: 71750353

CALCULATED PROPERTIES

• Acid pKa: 14.602325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2440202
• LogD (pH = 7.4): 2.2440202
• Log P: 2.2440202
• Molar Refractivity: 49.9312 cm^3
• Polarizability: 19.571163 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M304912

Intermediate in the preparation of labelled Torsemide metabolites.

REFERENCES

• Fourneron, J., et al.: Eur. J. Biochem., 196, 295 (1991)