2-amino-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 16818
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: c1(c(nc(s1)N)C)C(=O)O
• Canonical SMILES: Nc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C5H6N2O2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H2,6,7)(H,8,9)
• InChIKey: QCVFVGONDMKXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-amino-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-Amino-4-methylthiazole-5-carboxylic acid; 5-Carboxy-4-methyl-1,3-thiazol-2-amine; 2-Amino-4-methyl-1,3-thiazole-5-carboxylic acid; 2-Amino-4-methyl-thiazole-5-carboxylic acid; 2-amino-4-methylthiazole-5-carboxylic acid; 2-氨基-4-甲基噻唑-5-羧酸

Database IDs

• CAS Number: 67899-00-7
• MDL Number: MFCD01853938
• PubChem SID: 160980125
• PubChem CID: 832243

CALCULATED PROPERTIES

• Acid pKa: 4.039926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2052163
• LogD (pH = 7.4): -2.8071072
• Log P: 0.10925138
• Molar Refractivity: 37.0719 cm^3
• Polarizability: 13.528721 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C
• Partition Coefficient: 0.468
• Hydrophobicity(logP): 0.568

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2S

DETAILS

Sigma Aldrich - 722375

Packaging
1, 5 g in glass bottle