5-(piperazin-1-yl)thiophene-2-carbaldehyde

• ChemBase ID: 238767
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: c1(sc(cc1)C=O)N1CCNCC1
• Canonical SMILES: O=Cc1ccc(s1)N1CCNCC1
• InChI: InChI=1S/C9H12N2OS/c12-7-8-1-2-9(13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
• InChIKey: HWRCNHFGKABYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(piperazin-1-yl)thiophene-2-carbaldehyde
• Synonyms: 5-piperazin-1-ylthiophene-2-carbaldehyde

Database IDs

• MDL Number: MFCD06375953
• PubChem SID: 164294677
• PubChem CID: 2463177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5531893
• LogD (pH = 7.4): 0.07233
• Log P: 1.336741
• Molar Refractivity: 53.8758 cm^3
• Polarizability: 20.202967 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%