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

• ChemBase ID: 16128
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(nc(s1)NCC)C)C(=O)O
• Canonical SMILES: CCNc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2S/c1-3-8-7-9-4(2)5(12-7)6(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: IKCWFYCMZBNCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162651-09-4
• MDL Number: MFCD04035287
• PubChem SID: 160979435
• PubChem CID: 1132724

CALCULATED PROPERTIES

• Log P: 1.0672672
• Molar Refractivity: 47.3139 cm^3
• Polarizability: 17.149002 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9037297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.547901
• LogD (pH = 7.4): -2.1512067

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10N2O2S

DETAILS

Sigma Aldrich - CBR00568

Other Notes
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Legal Information
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