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

• ChemBase ID: 270203
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(N2C(C(=O)O)CCC2)c2c(ncn1)scc2
• Canonical SMILES: OC(=O)C1CCCN1c1ncnc2c1ccs2
• InChI: InChI=1S/C11H11N3O2S/c15-11(16)8-2-1-4-14(8)9-7-3-5-17-10(7)13-6-12-9/h3,5-6,8H,1-2,4H2,(H,15,16)
• InChIKey: SNQHAQGRGDHJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445187
• PubChem SID: 164326113
• PubChem CID: 16228599

CALCULATED PROPERTIES

• Acid pKa: 3.3515663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6584098
• LogD (pH = 7.4): -0.9996447
• Log P: 1.4609016
• Molar Refractivity: 64.128 cm^3
• Polarizability: 24.245474 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%