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

• ChemBase ID: 258460
• Molecular Formular: C15H16Cl2N2S
• Molecular Mass: 327.27194
• Monoisotopic Mass: 326.04112488
• SMILES: N1(Cc2c(scc2)CC1)C(c1cc(c(cc1)Cl)Cl)CN
• Canonical SMILES: NCC(c1ccc(c(c1)Cl)Cl)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H16Cl2N2S/c16-12-2-1-10(7-13(12)17)14(8-18)19-5-3-15-11(9-19)4-6-20-15/h1-2,4,6-7,14H,3,5,8-9,18H2
• InChIKey: QUFWIDQUOJYCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11618148
• PubChem SID: 164314370
• PubChem CID: 43080216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1501433
• LogD (pH = 7.4): 2.545575
• Log P: 4.062758
• Molar Refractivity: 86.7528 cm^3
• Polarizability: 33.78473 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.167

Product Information

• Purity: 95%