methyl (2S)-2-(2-chlorophenyl)-2-{[2-(thiophen-2-yl)ethyl]amino}acetate hydrochloride

• ChemBase ID: 287165
• Molecular Formular: C15H17Cl2NO2S
• Molecular Mass: 346.27198
• Monoisotopic Mass: 345.03570515
• SMILES: O=C(OC)[C@H](c1ccccc1Cl)NCCc1cccs1.Cl
• Canonical SMILES: COC(=O)[C@H](c1ccccc1Cl)NCCc1cccs1.Cl
• InChI: InChI=1S/C15H16ClNO2S.ClH/c1-19-15(18)14(12-6-2-3-7-13(12)16)17-9-8-11-5-4-10-20-11;/h2-7,10,14,17H,8-9H2,1H3;1H/t14-;/m0./s1
• InChIKey: ZXANKCFSGFEBQW-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(2-chlorophenyl)-2-{[2-(thiophen-2-yl)ethyl]amino}acetate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-(2-chlorophenyl)-2-{[2-(thiophen-2-yl)ethyl]amino}acetate hydrochloride
• Synonyms: (S)-Methyl 2-(2-chlorophenyl)-2-((2-(thiophen-2-yl)ethyl)amino)acetate hydrochloride

Database IDs

• CAS Number: 141109-19-5
• PubChem SID: 180672696
• PubChem CID: 23635839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6207128
• LogD (pH = 7.4): 3.8926399
• Log P: 3.8974886
• Molar Refractivity: 81.0777 cm^3
• Polarizability: 31.870636 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%