2-amino-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 237951
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(nc(s1)N)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1nc(sc1C(=O)O)N)C
• InChI: InChI=1S/C8H12N2O2S/c1-4(2)3-5-6(7(11)12)13-8(9)10-5/h4H,3H2,1-2H3,(H2,9,10)(H,11,12)
• InChIKey: ZBLVUZHGPBOMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-amino-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19282054
• PubChem SID: 164293861
• PubChem CID: 71695493

CALCULATED PROPERTIES

• Acid pKa: 4.0124044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21971387
• LogD (pH = 7.4): -1.3791635
• Log P: 1.5722373
• Molar Refractivity: 50.8484 cm^3
• Polarizability: 18.967339 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.425

Product Information

• Purity: 95%