2-{2-[(pyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 117852
• Molecular Formular: C9H8N4O2S
• Molecular Mass: 236.25042
• Monoisotopic Mass: 236.03679652
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ncccn1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ncccn1
• InChI: InChI=1S/C9H8N4O2S/c14-7(15)4-6-5-16-9(12-6)13-8-10-2-1-3-11-8/h1-3,5H,4H2,(H,14,15)(H,10,11,12,13)
• InChIKey: UFBPFVSHWCAGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(pyrimidin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: [2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(pyrimidin-2-ylamino)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD16631839
• PubChem SID: 162098585
• PubChem CID: 49657920

CALCULATED PROPERTIES

• Acid pKa: 3.6752925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5425312
• LogD (pH = 7.4): -2.7669828
• Log P: 1.1569011
• Molar Refractivity: 56.7718 cm^3
• Polarizability: 21.387491 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.062

Product Information

• Purity: 95+%