1-(5-methylthiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 263000
• Molecular Formular: C7H12ClNS
• Molecular Mass: 177.69488
• Monoisotopic Mass: 177.03789807
• SMILES: s1c(ccc1C)C(N)C.Cl
• Canonical SMILES: Cc1ccc(s1)C(N)C.Cl
• InChI: InChI=1S/C7H11NS.ClH/c1-5-3-4-7(9-5)6(2)8;/h3-4,6H,8H2,1-2H3;1H
• InChIKey: ZWAPMCQDEBGOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195938
• PubChem SID: 164318910
• PubChem CID: 45792213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.88980716
• LogD (pH = 7.4): 0.20271021
• Log P: 2.0743315
• Molar Refractivity: 40.8964 cm^3
• Polarizability: 15.944836 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.548

Product Information

• Purity: 95%