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

• ChemBase ID: 40929
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(sc(cc1)C=O)N1CCCC1
• Canonical SMILES: O=Cc1ccc(s1)N1CCCC1
• InChI: InChI=1S/C9H11NOS/c11-7-8-3-4-9(12-8)10-5-1-2-6-10/h3-4,7H,1-2,5-6H2
• InChIKey: RWIPJWADUBFTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(1-Pyrrolidinyl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 24372-47-2
• MDL Number: MFCD07440065
• PubChem SID: 162045692
• PubChem CID: 7062191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.278467
• LogD (pH = 7.4): 2.278467
• Log P: 2.278467
• Molar Refractivity: 50.6614 cm^3
• Polarizability: 18.673573 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106 °C; 103-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%