phenyl N-(propan-2-yl)carbamate

• ChemBase ID: 173715
• 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-(propan-2-yl)carbamate
• IUPAC Traditional name: isopropyl phenyl carbamate
• Synonyms: N-(1-Methylethyl)carbamic Acid Phenyl Ester; Phenyl Isopropylcarbamate; NSC 190576; (1-Methylethyl)carbamic Acid Phenyl Ester

Database IDs

• CAS Number: 17614-10-7
• PubChem SID: 164229625
• PubChem CID: 302841

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: 19.571154 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304910

Intermediate in the preparation of Torsemide metabolites.

REFERENCES

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