3-hydroxy-2-methyl-2-propylpropyl carbamate

• ChemBase ID: 165498
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: OCC(COC(=O)N)(C)CCC
• Canonical SMILES: CCCC(COC(=O)N)(CO)C
• InChI: InChI=1S/C8H17NO3/c1-3-4-8(2,5-10)6-12-7(9)11/h10H,3-6H2,1-2H3,(H2,9,11)
• InChIKey: YLMQVJBJTFVYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-2-propylpropyl carbamate
• IUPAC Traditional name: 3-hydroxy-2-methyl-2-propylpropyl carbamate
• Synonyms: 2-Methyl-2-propyl-1,3-propanediol Monocarbamate; Carbamic Acid 2-(Hydroxymethyl)-2-methylpentyl Ester; NSC 108719; Decarboxamide Meprobamate

Database IDs

• CAS Number: 1471-56-3
• PubChem SID: 162259631
• PubChem CID: 268482

CALCULATED PROPERTIES

• Acid pKa: 14.967574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.819673
• LogD (pH = 7.4): 0.819673
• Log P: 0.819673
• Molar Refractivity: 45.2085 cm^3
• Polarizability: 18.026667 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Ethanol; Methanol
• Apperance: White Semi-Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D213000

Used in the preparation of Meprobamate (M227750).