2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 150702
• Molecular Formular: C6H7NO2S2
• Molecular Mass: 189.25528
• Monoisotopic Mass: 188.99182047
• SMILES: Cc1c(sc(n1)S)CC(=O)O
• Canonical SMILES: Cc1nc(sc1CC(=O)O)S
• InChI: InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
• InChIKey: KYBOCQHDFLVQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid
• Synonyms: 2-Mercapto-4-methyl-5-thiazoleacetic acid; (2-mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid; 2-巯基-4-甲基-5-噻唑乙酸

Database IDs

• CAS Number: 34272-64-5
• EC Number: 251-905-4
• MDL Number: MFCD01750430
• PubChem SID: 24874264; 162244863
• PubChem CID: 3035180

CALCULATED PROPERTIES

• Acid pKa: 3.862373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34951803
• LogD (pH = 7.4): -2.2908459
• Log P: 1.3110536
• Molar Refractivity: 44.4327 cm^3
• Polarizability: 17.24163 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 207°C; 207 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.801

Safety Information

• RTECS: XJ1921000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H7NO2S2

DETAILS

Sigma Aldrich - 522317

Packaging
10 g in glass bottle