2-[(thiophen-3-ylmethyl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 266236
• Molecular Formular: C7H12ClNOS
• Molecular Mass: 193.69428
• Monoisotopic Mass: 193.03281269
• SMILES: c1(cscc1)CNCCO.Cl
• Canonical SMILES: OCCNCc1cscc1.Cl
• InChI: InChI=1S/C7H11NOS.ClH/c9-3-2-8-5-7-1-4-10-6-7;/h1,4,6,8-9H,2-3,5H2;1H
• InChIKey: VODXQHJXAMPAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)amino]ethanol hydrochloride
• Synonyms: 2-[(thiophen-3-ylmethyl)amino]ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD07170344
• PubChem SID: 164322146
• PubChem CID: 17332315

CALCULATED PROPERTIES

• Acid pKa: 15.601626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3645608
• LogD (pH = 7.4): -0.8247754
• Log P: 0.6219346
• Molar Refractivity: 42.7041 cm^3
• Polarizability: 16.64897 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.564

Product Information

• Purity: 95%