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

• ChemBase ID: 259007
• Molecular Formular: C6H9Cl2NS
• Molecular Mass: 198.11336
• Monoisotopic Mass: 196.98327565
• SMILES: s1c(ccc1CCN)Cl.Cl
• Canonical SMILES: NCCc1ccc(s1)Cl.Cl
• InChI: InChI=1S/C6H8ClNS.ClH/c7-6-2-1-5(9-6)3-4-8;/h1-2H,3-4,8H2;1H
• InChIKey: POJXZNWFJAMOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 548772-42-5
• MDL Number: MFCD08234649
• PubChem SID: 164314917
• PubChem CID: 42943558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9246867
• LogD (pH = 7.4): -0.049634676
• Log P: 2.0705974
• Molar Refractivity: 40.2514 cm^3
• Polarizability: 16.046417 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): 1.834

Product Information

• Purity: 95%