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

• ChemBase ID: 240901
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c(N3C(C(=O)O)CCC3)ncnc1sc(c2)C
• Canonical SMILES: OC(=O)C1CCCN1c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-5-8-10(13-6-14-11(8)18-7)15-4-2-3-9(15)12(16)17/h5-6,9H,2-4H2,1H3,(H,16,17)
• InChIKey: WHNRXUYFYVCDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid
• Synonyms: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11562525
• PubChem SID: 164296811
• PubChem CID: 63617383

CALCULATED PROPERTIES

• Acid pKa: 3.4541764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.45412
• LogD (pH = 7.4): -0.25110325
• Log P: 2.2317433
• Molar Refractivity: 69.1843 cm^3
• Polarizability: 25.995852 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%