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

• ChemBase ID: 258309
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: N1(Cc2c(scc2)CC1)C(c1ccccc1)CN
• Canonical SMILES: NCC(N1CCc2c(C1)ccs2)c1ccccc1
• InChI: InChI=1S/C15H18N2S/c16-10-14(12-4-2-1-3-5-12)17-8-6-15-13(11-17)7-9-18-15/h1-5,7,9,14H,6,8,10-11,16H2
• InChIKey: PVHXZRZDOGXTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807046
• PubChem SID: 164314219
• PubChem CID: 20115426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.788532
• LogD (pH = 7.4): 1.2108985
• Log P: 2.8546689
• Molar Refractivity: 77.1432 cm^3
• Polarizability: 30.034641 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%