1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carbaldehyde

• ChemBase ID: 76050
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: s1c2c(ncnc2N2CCC(CC2)C=O)cc1
• Canonical SMILES: O=CC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H13N3OS/c16-7-9-1-4-15(5-2-9)12-11-10(3-6-17-11)13-8-14-12/h3,6-9H,1-2,4-5H2
• InChIKey: YGMBYHWGCCTCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carbaldehyde
• IUPAC Traditional name: 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carbaldehyde
• Synonyms: 1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carbaldehyde; 4-Formyl-1-(thieno[3,2-d]pyrimidin-4-yl)piperidine; 4-(4-Formylpiperidin-1-yl)thieno[3,2-d]pyrimidine; 1-(Thieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxaldehyde 97%

Database IDs

• CAS Number: 916766-91-1
• MDL Number: MFCD09817540
• PubChem SID: 162040968
• PubChem CID: 24229706

CALCULATED PROPERTIES

• Acid pKa: 14.755817
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.921145
• LogD (pH = 7.4): 1.9285116
• Log P: 1.9286064
• Molar Refractivity: 67.889 cm^3
• Polarizability: 26.245049 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%