1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 30727
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c12c(N3CCC(C(=O)O)CC3)ncnc1sc(c2)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-6-10-11(14-7-15-12(10)19-8)16-4-2-9(3-5-16)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
• InChIKey: NUKUUWZVUQPAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1-(6-Methyl-thieno[2,3-d]pyrimidin-4-yl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05840088
• PubChem SID: 160994034
• PubChem CID: 1132955

CALCULATED PROPERTIES

• Acid pKa: 4.698043
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5496893
• LogD (pH = 7.4): -0.17570409
• Log P: 2.220799
• Molar Refractivity: 74.1953 cm^3
• Polarizability: 27.826672 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false