1-(thiophen-2-ylmethyl)piperidine-4-carbaldehyde

• ChemBase ID: 77508
• Molecular Formular: C11H15NOS
• Molecular Mass: 209.3079
• Monoisotopic Mass: 209.08743511
• SMILES: s1c(ccc1)CN1CCC(CC1)C=O
• Canonical SMILES: O=CC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C11H15NOS/c13-9-10-3-5-12(6-4-10)8-11-2-1-7-14-11/h1-2,7,9-10H,3-6,8H2
• InChIKey: OFWNPGKHQWPCKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-ylmethyl)piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-(thiophen-2-ylmethyl)piperidine-4-carbaldehyde
• Synonyms: 1-(thien-2-ylmethyl)piperidine-4-carbaldehyde; 4-Formyl-1-[(thien-2-yl)methyl]piperidine; 2-[(4-Formylpiperidin-1-yl)methyl]thiophene; 1-[(Thien-2-yl)methyl]piperidine-4-carboxaldehyde 97%

Database IDs

• CAS Number: 926921-80-4
• MDL Number: MFCD09879953
• PubChem SID: 162042380
• PubChem CID: 24229735

CALCULATED PROPERTIES

• Acid pKa: 14.91242
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0271534
• LogD (pH = 7.4): 0.7404038
• Log P: 1.7420183
• Molar Refractivity: 58.9471 cm^3
• Polarizability: 22.73727 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 97%