2-{[(5-chlorothiophen-2-yl)methyl]amino}acetic acid hydrochloride

• ChemBase ID: 285907
• Molecular Formular: C7H9Cl2NO2S
• Molecular Mass: 242.12286
• Monoisotopic Mass: 240.97310489
• SMILES: s1c(ccc1CNCC(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)CNCc1ccc(s1)Cl.Cl
• InChI: InChI=1S/C7H8ClNO2S.ClH/c8-6-2-1-5(12-6)3-9-4-7(10)11;/h1-2,9H,3-4H2,(H,10,11);1H
• InChIKey: BOBIUMGUDDKVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chlorothiophen-2-yl)methyl]amino}acetic acid hydrochloride
• IUPAC Traditional name: {[(5-chlorothiophen-2-yl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-{[(5-chlorothiophen-2-yl)methyl]amino}acetic acid hydrochloride

Database IDs

• MDL Number: MFCD21602664
• PubChem SID: 180671438
• PubChem CID: 72155650

CALCULATED PROPERTIES

• Acid pKa: 1.5159498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7781324
• LogD (pH = 7.4): -0.7879219
• Log P: -0.7781264
• Molar Refractivity: 46.2452 cm^3
• Polarizability: 18.591637 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -1.155

Product Information

• Purity: 95%