(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanol

• ChemBase ID: 75892
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c2c(ncnc2N2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C12H15N3OS/c16-7-9-1-4-15(5-2-9)12-11-10(3-6-17-11)13-8-14-12/h3,6,8-9,16H,1-2,4-5,7H2
• InChIKey: UXMVQNYPOJJGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methanol
• Synonyms: (1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methanol; (1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methanol; 4-[4-(Hydroxymethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine 97%

Database IDs

• CAS Number: 910037-26-2
• MDL Number: MFCD09065024
• PubChem SID: 162040810
• PubChem CID: 24229707

CALCULATED PROPERTIES

• Acid pKa: 15.46715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7853074
• LogD (pH = 7.4): 1.7926775
• Log P: 1.7927723
• Molar Refractivity: 68.9748 cm^3
• Polarizability: 26.790422 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%