1-[5-(4-chlorophenyl)thiophen-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 246069
• Molecular Formular: C12H13Cl2NS
• Molecular Mass: 274.20932
• Monoisotopic Mass: 273.01457578
• SMILES: s1c(ccc1C(N)C)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(s1)C(N)C.Cl
• InChI: InChI=1S/C12H12ClNS.ClH/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9;/h2-8H,14H2,1H3;1H
• InChIKey: PGADLGDLEBDHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-chlorophenyl)thiophen-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(4-chlorophenyl)thiophen-2-yl]ethanamine hydrochloride
• Synonyms: 1-[5-(4-chlorophenyl)thiophen-2-yl]ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164301979
• PubChem CID: 71757872

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7444743
• LogD (pH = 7.4): 1.9745779
• Log P: 3.6764467
• Molar Refractivity: 65.5652 cm^3
• Polarizability: 27.01517 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.868

Product Information

• Purity: 95%