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

• ChemBase ID: 101717
• Molecular Formular: C5H4BrNO2S
• Molecular Mass: 222.05976
• Monoisotopic Mass: 220.91461137
• SMILES: c1(c(nc(s1)Br)C)C(=O)O
• Canonical SMILES: Brc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
• InChIKey: HMSQZHBSTZZNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid; 2-Bromo-4-methylthiazole-5-carboxylic acid; 2-Bromo-4-methylthiazole-5-carboxylic acid; 2-溴-4-甲基噻唑-5-羧酸

Database IDs

• CAS Number: 40003-41-6
• MDL Number: MFCD03822128
• PubChem SID: 162086852; 24883425
• PubChem CID: 2824058

CALCULATED PROPERTIES

• Acid pKa: 3.0256364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8217366
• LogD (pH = 7.4): -1.8539813
• Log P: 1.6174982
• Molar Refractivity: 40.523 cm^3
• Polarizability: 15.559887 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 °C (dec.)
• Hydrophobicity(logP): 1.707

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• 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: 90%; 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C5H4BrNO2S

DETAILS

Sigma Aldrich - 646008

Packaging
1, 5 g in glass bottle