6-cyclopropyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 258885
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c1(nc(cc(n1)C1CC1)C(=O)O)SC
• Canonical SMILES: CSc1nc(cc(n1)C(=O)O)C1CC1
• InChI: InChI=1S/C9H10N2O2S/c1-14-9-10-6(5-2-3-5)4-7(11-9)8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
• InChIKey: CTIULVWBXFFROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11857887
• PubChem SID: 164314795
• PubChem CID: 39870841

CALCULATED PROPERTIES

• Acid pKa: 3.5593333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30027652
• LogD (pH = 7.4): -1.0697392
• Log P: 2.3113382
• Molar Refractivity: 54.3021 cm^3
• Polarizability: 20.560535 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%