2-(4-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine

• ChemBase ID: 258311
• Molecular Formular: C15H17ClN2S
• Molecular Mass: 292.82688
• Monoisotopic Mass: 292.08009723
• SMILES: N1(Cc2c(scc2)CC1)C(c1ccc(cc1)Cl)CN
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN2S/c16-13-3-1-11(2-4-13)14(9-17)18-7-5-15-12(10-18)6-8-19-15/h1-4,6,8,14H,5,7,9-10,17H2
• InChIKey: RVVLOQAOXHQBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanamine
• Synonyms: 2-(4-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanamine

Database IDs

• MDL Number: MFCD09729900
• PubChem SID: 164314221
• PubChem CID: 16783198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41278315
• LogD (pH = 7.4): 1.9161853
• Log P: 3.4587135
• Molar Refractivity: 81.948 cm^3
• Polarizability: 31.875544 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.574

Product Information

• Purity: 95%