4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine hydrochloride

• ChemBase ID: 31266
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: c12c(scc1)CCNC2CC.Cl
• Canonical SMILES: CCC1NCCc2c1ccs2.Cl
• InChI: InChI=1S/C9H13NS.ClH/c1-2-8-7-4-6-11-9(7)3-5-10-8;/h4,6,8,10H,2-3,5H2,1H3;1H
• InChIKey: UDOHOSQYCAIDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine hydrochloride
• IUPAC Traditional name: 4-ethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine hydrochloride
• Synonyms: 4-Ethyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine hydrochloride; 4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine hydrochloride

Database IDs

• MDL Number: MFCD07345579
• PubChem SID: 160994573
• PubChem CID: 16255104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6956831
• LogD (pH = 7.4): 0.60631514
• Log P: 2.423462
• Molar Refractivity: 48.5587 cm^3
• Polarizability: 18.89686 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.289

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl