2-amino-2-(3-methylthiophen-2-yl)ethan-1-ol hydrochloride

• ChemBase ID: 234996
• Molecular Formular: C7H12ClNOS
• Molecular Mass: 193.69428
• Monoisotopic Mass: 193.03281269
• SMILES: c1(c(ccs1)C)C(N)CO.Cl
• Canonical SMILES: OCC(c1sccc1C)N.Cl
• InChI: InChI=1S/C7H11NOS.ClH/c1-5-2-3-10-7(5)6(8)4-9;/h2-3,6,9H,4,8H2,1H3;1H
• InChIKey: POQRQEJJWVNYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-methylthiophen-2-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(3-methylthiophen-2-yl)ethanol hydrochloride
• Synonyms: 2-amino-2-(3-methylthiophen-2-yl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22056350
• PubChem SID: 164290906
• PubChem CID: 71755403

CALCULATED PROPERTIES

• Acid pKa: 14.897519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9481491
• LogD (pH = 7.4): -0.5055079
• Log P: 0.8949821
• Molar Refractivity: 42.425 cm^3
• Polarizability: 16.569244 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%