[(5-chlorothiophen-2-yl)(pyridin-3-yl)methyl](ethyl)amine

• ChemBase ID: 272036
• Molecular Formular: C12H13ClN2S
• Molecular Mass: 252.76302
• Monoisotopic Mass: 252.04879711
• SMILES: c1(sc(cc1)Cl)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc(s1)Cl)c1cccnc1
• InChI: InChI=1S/C12H13ClN2S/c1-2-15-12(9-4-3-7-14-8-9)10-5-6-11(13)16-10/h3-8,12,15H,2H2,1H3
• InChIKey: DCNHBMPRIJUYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)(pyridin-3-yl)methyl](ethyl)amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)(pyridin-3-yl)methyl](ethyl)amine
• Synonyms: [(5-chlorothiophen-2-yl)(pyridin-3-yl)methyl](ethyl)amine

Database IDs

• MDL Number: MFCD12183286
• PubChem SID: 164327946
• PubChem CID: 43492015

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68271935
• LogD (pH = 7.4): 2.4178343
• Log P: 3.1378925
• Molar Refractivity: 67.0351 cm^3
• Polarizability: 26.640608 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%