2-(5-chloro-1-benzothiophen-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 241537
• Molecular Formular: C10H11Cl2NS
• Molecular Mass: 248.17204
• Monoisotopic Mass: 246.99892572
• SMILES: s1cc(c2c1ccc(c2)Cl)CCN.Cl
• Canonical SMILES: NCCc1csc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C10H10ClNS.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6H,3-4,12H2;1H
• InChIKey: ALFYFGZETYFNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04150683
• PubChem SID: 164297447
• PubChem CID: 71756809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.13443018
• LogD (pH = 7.4): 0.6693324
• Log P: 2.867745
• Molar Refractivity: 57.4313 cm^3
• Polarizability: 23.48224 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%