1-(2,5-dimethylthiophen-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 246180
• Molecular Formular: C8H14ClNS
• Molecular Mass: 191.72146
• Monoisotopic Mass: 191.05354813
• SMILES: c1(c(sc(c1)C)C)C(N)C.Cl
• Canonical SMILES: Cc1cc(c(s1)C)C(N)C.Cl
• InChI: InChI=1S/C8H13NS.ClH/c1-5-4-8(6(2)9)7(3)10-5;/h4,6H,9H2,1-3H3;1H
• InChIKey: IAVRVOSZJASYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylthiophen-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,5-dimethylthiophen-3-yl)ethanamine hydrochloride
• Synonyms: 1-(2,5-dimethylthiophen-3-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD23144236
• PubChem SID: 164302090
• PubChem CID: 71757900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3949933
• LogD (pH = 7.4): 0.58328146
• Log P: 2.5877528
• Molar Refractivity: 46.1686 cm^3
• Polarizability: 17.70413 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.997

Product Information

• Purity: 95%