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

• ChemBase ID: 117817
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(sc1)NC(C)C)C(=O)O
• Canonical SMILES: CC(Nc1scc(n1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2S/c1-4(2)8-7-9-5(3-12-7)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)
• InChIKey: HULGNRJQYKBQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(isopropylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(isopropylamino)-1,3-thiazole-4-carboxylic acid hydrobromide; 2-(isopropylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 760934-24-5
• MDL Number: MFCD06795891; MFCD09037962
• PubChem SID: 162091109
• PubChem CID: 11953490

CALCULATED PROPERTIES

• Acid pKa: 3.9341588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.022486303
• LogD (pH = 7.4): -1.5954475
• Log P: 1.6058829
• Molar Refractivity: 46.9851 cm^3
• Polarizability: 17.222996 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.927

Product Information

• Purity: 95+%
• Salt Data: HBr