methyl 3-amino-3-(thiophen-2-yl)propanoate hydrochloride

• ChemBase ID: 253710
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: C(C(=O)OC)C(c1sccc1)N.Cl
• Canonical SMILES: COC(=O)CC(c1cccs1)N.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-11-8(10)5-6(9)7-3-2-4-12-7;/h2-4,6H,5,9H2,1H3;1H
• InChIKey: YFWPBEFYLXWFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(thiophen-2-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-(thiophen-2-yl)propanoate hydrochloride
• Synonyms: methyl 3-amino-3-thien-2-ylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD09834092
• PubChem SID: 164309620
• PubChem CID: 17529508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6636353
• LogD (pH = 7.4): -0.009387593
• Log P: 0.9325528
• Molar Refractivity: 46.6446 cm^3
• Polarizability: 18.663862 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%
• Salt Data: HCl