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

• ChemBase ID: 35185
• Molecular Formular: C9H14ClNO2S
• Molecular Mass: 235.73096
• Monoisotopic Mass: 235.04337737
• SMILES: C(C(=O)OCC)C(c1sccc1)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1cccs1)N.Cl
• InChI: InChI=1S/C9H13NO2S.ClH/c1-2-12-9(11)6-7(10)8-4-3-5-13-8;/h3-5,7H,2,6,10H2,1H3;1H
• InChIKey: PMFMTHGHPAJDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027250
• PubChem SID: 160998492
• PubChem CID: 46736973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3068237
• LogD (pH = 7.4): 0.3474253
• Log P: 1.2893608
• Molar Refractivity: 51.3932 cm^3
• Polarizability: 20.496521 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false