5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 67840
• Molecular Formular: C6H7N3O2S
• Molecular Mass: 185.20368
• Monoisotopic Mass: 185.02589748
• SMILES: c1(nc(c(cn1)N)C(=O)O)SC
• Canonical SMILES: CSc1ncc(c(n1)C(=O)O)N
• InChI: InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,7H2,1H3,(H,10,11)
• InChIKey: NTEPDMJNOBYJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
• Synonyms: 5-Amino-2-(methylthio)pyrimidine-4-carboxylic acid; 4-Pyrimidinecarboxylic acid, 5-amino-2-(methylthio)-

Database IDs

• CAS Number: 100130-05-0
• MDL Number: MFCD12407810
• PubChem SID: 162033575
• PubChem CID: 15341443

CALCULATED PROPERTIES

• Acid pKa: 4.1293745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16653642
• LogD (pH = 7.4): -1.8603234
• Log P: 1.2212459
• Molar Refractivity: 47.0118 cm^3
• Polarizability: 17.035177 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%