2-hydroxy-2-phenylethyl carbamate

• ChemBase ID: 130288
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1ccccc1C(COC(=O)N)O
• Canonical SMILES: OC(c1ccccc1)COC(=O)N
• InChI: InChI=1S/C9H11NO3/c10-9(12)13-6-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)
• InChIKey: OCSOHUROTFFTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-phenylethyl carbamate
• IUPAC Traditional name: styramate
• Synonyms: Styramate

Database IDs

• CAS Number: 94-35-9
• PubChem SID: 162224567
• PubChem CID: 7186
• ATC CODE: M03BA04
• KEGG ID: D07274
• Unique Ingredient Identifier: CBK7Y28SP3
• Wikipedia Title: Styramate

CALCULATED PROPERTIES

• Acid pKa: 13.662097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.683141
• LogD (pH = 7.4): 0.68314075
• Log P: 0.683141
• Molar Refractivity: 46.6646 cm^3
• Polarizability: 18.392324 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true