2-[(pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115895
• Molecular Formular: C8H6N4O2S
• Molecular Mass: 222.22384
• Monoisotopic Mass: 222.02114645
• SMILES: c1(nc(Nc2ncccn2)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ncccn1
• InChI: InChI=1S/C8H6N4O2S/c13-6(14)5-4-15-8(11-5)12-7-9-2-1-3-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
• InChIKey: ATSIABWQQQSHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD21091744
• PubChem SID: 162101386
• PubChem CID: 52903591

CALCULATED PROPERTIES

• Acid pKa: 3.9201634
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.063617
• LogD (pH = 7.4): -2.349574
• Log P: 1.5549233
• Molar Refractivity: 52.7204 cm^3
• Polarizability: 19.569359 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.15

Product Information

• Purity: 95%