2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid

• ChemBase ID: 253249
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)O)S
• Canonical SMILES: OC(=O)c1c(C)nc(nc1S)C1CC1
• InChI: InChI=1S/C9H10N2O2S/c1-4-6(9(12)13)8(14)11-7(10-4)5-2-3-5/h5H,2-3H2,1H3,(H,12,13)(H,10,11,14)
• InChIKey: SDKITFWILHFYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4-methyl-6-sulfanylpyrimidine-5-carboxylic acid
• Synonyms: 2-cyclopropyl-4-mercapto-6-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09040403
• PubChem SID: 164309159
• PubChem CID: 16227717

CALCULATED PROPERTIES

• Acid pKa: 3.4886954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27223247
• LogD (pH = 7.4): -1.9136722
• Log P: 1.7469363
• Molar Refractivity: 54.9169 cm^3
• Polarizability: 20.47027 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%