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

• ChemBase ID: 282966
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(c2c(ncn1)scc2)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H13N3O2S/c16-12(17)8-2-1-4-15(6-8)10-9-3-5-18-11(9)14-7-13-10/h3,5,7-8H,1-2,4,6H2,(H,16,17)
• InChIKey: MXFQICNDYJIRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06351634
• PubChem SID: 180668497
• PubChem CID: 3445367

CALCULATED PROPERTIES

• Acid pKa: 3.5974355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0702868
• LogD (pH = 7.4): -0.65176535
• Log P: 1.7035912
• Molar Refractivity: 68.985 cm^3
• Polarizability: 26.074793 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.583

Product Information

• Purity: 95%