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

• ChemBase ID: 246643
• Molecular Formular: C6H9Cl2NS
• Molecular Mass: 198.11336
• Monoisotopic Mass: 196.98327565
• SMILES: s1c(ccc1Cl)[C@@H](N)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(s1)Cl)N.Cl
• InChI: InChI=1S/C6H8ClNS.ClH/c1-4(8)5-2-3-6(7)9-5;/h2-4H,8H2,1H3;1H/t4-;/m0./s1
• InChIKey: QBNZSVFQOHBMAA-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302553
• PubChem CID: 71758040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6795767
• LogD (pH = 7.4): 0.6974438
• Log P: 2.1985114
• Molar Refractivity: 39.8048 cm^3
• Polarizability: 16.126003 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%