methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

• ChemBase ID: 269811
• Molecular Formular: C11H16ClNO2S
• Molecular Mass: 261.76824
• Monoisotopic Mass: 261.05902744
• SMILES: C(C(=O)OC)C(c1ccc(SC)cc1)N.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)SC)N.Cl
• InChI: InChI=1S/C11H15NO2S.ClH/c1-14-11(13)7-10(12)8-3-5-9(15-2)6-4-8;/h3-6,10H,7,12H2,1-2H3;1H
• InChIKey: SEBDXZVXVJCLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride
• Synonyms: methyl 3-amino-3-[4-(methylsulfanyl)phenyl]propanoate hydrochloride

Database IDs

• MDL Number: MFCD17167150
• PubChem SID: 164325721
• PubChem CID: 50988572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2004596
• LogD (pH = 7.4): 0.23341267
• Log P: 1.6478885
• Molar Refractivity: 62.5136 cm^3
• Polarizability: 24.863298 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%