2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 60267
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c1(sc(nc1C)NC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)NC1CC1
• InChI: InChI=1S/C8H10N2O2S/c1-4-6(7(11)12)13-8(9-4)10-5-2-3-5/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
• InChIKey: MSFNCZKXXFXTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(cyclopropylamino)-4-methylthiazole-5-carboxylic acid; 2-(Cyclopropylamino)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 162651-10-7
• MDL Number: MFCD13176391
• PubChem SID: 162026008
• PubChem CID: 22411062

CALCULATED PROPERTIES

• Acid pKa: 3.9025297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4397452
• LogD (pH = 7.4): -2.042776
• Log P: 1.1760237
• Molar Refractivity: 49.7765 cm^3
• Polarizability: 18.264366 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.961

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%