2-{[2-(thiophen-2-yl)ethyl]amino}acetic acid hydrochloride

• ChemBase ID: 269818
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: s1c(ccc1)CCNCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNCCc1cccs1.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c10-8(11)6-9-4-3-7-2-1-5-12-7;/h1-2,5,9H,3-4,6H2,(H,10,11);1H
• InChIKey: JXAJPQUGJYMUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(thiophen-2-yl)ethyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[2-(thiophen-2-yl)ethyl]amino}acetic acid hydrochloride
• Synonyms: 2-{[2-(thiophen-2-yl)ethyl]amino}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17167152
• PubChem SID: 164325728
• PubChem CID: 50988795

CALCULATED PROPERTIES

• Acid pKa: 2.500686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2603269
• LogD (pH = 7.4): -1.2603687
• Log P: -1.2600911
• Molar Refractivity: 47.1459 cm^3
• Polarizability: 18.344467 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -1.381

Product Information

• Purity: 95%