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

• ChemBase ID: 75894
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: s1c2c(ncnc2N2CCC(CC2)C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C14H17N3O2S/c1-2-19-14(18)10-3-6-17(7-4-10)13-12-11(5-8-20-12)15-9-16-13/h5,8-10H,2-4,6-7H2,1H3
• InChIKey: CBEGYEOZJHWLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylate; Ethyl 1-(thieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 910037-27-3
• MDL Number: MFCD09065025
• PubChem SID: 162040812
• PubChem CID: 24229709

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5824637
• LogD (pH = 7.4): 2.58983
• Log P: 2.5899246
• Molar Refractivity: 78.3321 cm^3
• Polarizability: 30.62869 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%