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

• ChemBase ID: 75863
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: s1c2c(ncnc2N2CCC(CC2)C(=O)O)cc1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H13N3O2S/c16-12(17)8-1-4-15(5-2-8)11-10-9(3-6-18-10)13-7-14-11/h3,6-8H,1-2,4-5H2,(H,16,17)
• InChIKey: VWNHOIKUCNKRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 910037-25-1
• MDL Number: MFCD09065023
• PubChem SID: 162040781
• PubChem CID: 24229705

CALCULATED PROPERTIES

• Acid pKa: 4.7160435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0116199
• LogD (pH = 7.4): -0.7304039
• Log P: 1.6823676
• Molar Refractivity: 68.8144 cm^3
• Polarizability: 26.708967 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247.5-249°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%