2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 40431
• Molecular Formular: C9H6N2O2S
• Molecular Mass: 206.22114
• Monoisotopic Mass: 206.01499844
• SMILES: c1(nc(sc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccncc1
• InChI: InChI=1S/C9H6N2O2S/c12-9(13)7-5-14-8(11-7)6-1-3-10-4-2-6/h1-5H,(H,12,13)
• InChIKey: COOQMBOJAAZEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-Pyridinyl)-1,3-thiazole-4-carboxylic acid; 2-(4-pyridyl)-1,3-thiazole-4-carboxylic acid; 2-(pyridin-4-yl)thiazole-4-carboxylic acid; 2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid; 2-(4-Pyridyl)thiazole-4-carboxylic acid; 2-(4-PYRIDYL)THIAZOLE-4-CARBOXYLIC ACID; 2-(4-吡啶基)噻唑-4-羧酸

Database IDs

• CAS Number: 21278-86-4
• MDL Number: MFCD00171745
• PubChem SID: 162045194; 24883428
• PubChem CID: 716091

CALCULATED PROPERTIES

• Acid pKa: 2.9062774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78027135
• LogD (pH = 7.4): -1.9595665
• Log P: 0.8546402
• Molar Refractivity: 61.0953 cm^3
• Polarizability: 19.876226 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300(dec.)°C; >300°C dec.; 316 - 318 °C; 316-318°C
• Hydrophobicity(logP): 1.725

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2O2S

DETAILS

Sigma Aldrich - 646032

Packaging
1, 5 g in glass bottle