methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate hydrochloride

• ChemBase ID: 275752
• Molecular Formular: C11H15ClO3
• Molecular Mass: 230.688
• Monoisotopic Mass: 230.07097202
• SMILES: C([C@H](c1c(C)cccc1)O)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C[C@H](c1ccccc1C)O.Cl
• InChI: InChI=1S/C11H14O3.ClH/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;/h3-6,10,12H,7H2,1-2H3;1H/t10-;/m1./s1
• InChIKey: UOYAMVRQGQRHGD-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate hydrochloride
• Synonyms: methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD19381942
• PubChem SID: 164331662
• PubChem CID: 54593844

CALCULATED PROPERTIES

• Acid pKa: 14.230856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6399746
• LogD (pH = 7.4): 1.6399746
• Log P: 1.6399746
• Molar Refractivity: 53.1384 cm^3
• Polarizability: 20.840364 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%