2-sulfanyl-7-(thiophen-2-yl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-ol hydrate

• ChemBase ID: 230048
• Molecular Formular: C12H8F3N3O2S2
• Molecular Mass: 347.3360296
• Monoisotopic Mass: 347.00100317
• SMILES: c12c(nc(nc2O)S)nc(cc1C(F)(F)F)c1sccc1.O
• Canonical SMILES: Sc1nc2nc(cc(c2c(n1)O)C(F)(F)F)c1cccs1.O
• InChI: InChI=1S/C12H6F3N3OS2.H2O/c13-12(14,15)5-4-6(7-2-1-3-21-7)16-9-8(5)10(19)18-11(20)17-9;/h1-4H,(H2,16,17,18,19,20);1H2
• InChIKey: OOLYAVAPDAGRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-7-(thiophen-2-yl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-ol hydrate
• IUPAC Traditional name: 2-sulfanyl-7-(thiophen-2-yl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-ol hydrate
• Synonyms: 2-mercapto-7-thien-2-yl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-ol hydrate

Database IDs

• MDL Number: MFCD08447134
• PubChem SID: 164285958
• PubChem CID: 20847889

CALCULATED PROPERTIES

• Acid pKa: 8.771552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2831283
• LogD (pH = 7.4): 4.2659416
• Log P: 4.2833524
• Molar Refractivity: 76.0944 cm^3
• Polarizability: 28.90551 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.626

Product Information

• Purity: 95%
• Salt Data: H2O