1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 15231
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c12c(N3CCC(CC3)C(=O)O)ncnc1sc(c2C)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N3O2S/c1-8-9(2)20-13-11(8)12(15-7-16-13)17-5-3-10(4-6-17)14(18)19/h7,10H,3-6H2,1-2H3,(H,18,19)
• InChIKey: YSVHBIQVEFNKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 1-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-yl)-piperidine-4-carboxylic acid; 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD05840360
• PubChem SID: 160978538
• PubChem CID: 1132957

CALCULATED PROPERTIES

• Acid pKa: 4.7252855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2333517
• LogD (pH = 7.4): 0.4780753
• Log P: 2.8876987
• Molar Refractivity: 79.2365 cm^3
• Polarizability: 29.577946 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.428

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%