1,3-thiazole-4-carboxylic acid

• ChemBase ID: 3101
• Molecular Formular: C4H3NO2S
• Molecular Mass: 129.13712
• Monoisotopic Mass: 128.98844934
• SMILES: OC(=O)c1cscn1
• Canonical SMILES: OC(=O)c1cscn1
• InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
• InChIKey: HMVYYTRDXNKRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 1,3-thiazole-4-carboxylic acid
• Synonyms: 1,3-Thiazole-4-Carboxylic Acid; 4-Carboxy-1,3-thiazole; 1,3-Thiazole-4-carboxylic Acid; NSC 195467; 4-Thiazolecarboxylic Acid; Thiazole-4-carboxylic acid; 4-Thiazolecarboxylic acid; 噻唑-4-甲酸

Database IDs

• CAS Number: 3973-08-8
• MDL Number: MFCD00623589
• PubChem SID: 24882569; 46506873; 160966545
• PubChem CID: 304271

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1847303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6199708
• LogD (pH = 7.4): -2.7733085
• Log P: 0.67547184
• Molar Refractivity: 28.1506 cm^3
• Polarizability: 10.630528 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.56
• LOG S: -1.58
• Solubility (Water): 3.39e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C; 195-199 °C(lit.); 196-199°C; 197-199°C
• Hydrophobicity(logP): 1.002

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3NO2S

DETAILS

DrugBank - DB03422

Drug information: experimental

Sigma Aldrich - 633658

Packaging
1, 5 g in glass bottle