2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

• ChemBase ID: 2678
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: Cc1c(CCO)scn1
• Canonical SMILES: Cc1ncsc1CCO
• InChI: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
• InChIKey: BKAWJIRCKVUVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
• IUPAC Traditional name: 4-methyl-5-thiazoleethanol; MHT
• Synonyms: 2-(4-Methyl-1,3-thiazol-5-yl)ethan-1-ol; 4-Methylthiazol-5ylethanol; 4-Methyl-5-thiazoleethanol; 5-(2-Hydroxyethyl)-4-methylthiazole; Sulfurol; 4-Methyl-5-thiazoleethanol; 4-Methyl-5-Hydroxyethylthiazole; 4-Methyl-5-thiazolethanol; 5-Hydroxyethyl-4-methylthiazole; 4-METHYL-5-(β-HYDROXYETHYL)-THIAZOLE; 5-(2-羟乙基)-4-甲基噻唑; 磺酰醇; 4-甲基-5-噻唑乙醇; 4-甲基5-噻唑乙醇

Database IDs

• CAS Number: 137-00-8
• EC Number: 205-272-6
• MDL Number: MFCD00005339
• Beilstein Number: 114249
• Merck Index: 146126
• PubChem SID: 24851454; 160966127; 24901552; 24878288; 46508304
• PubChem CID: 1136
• FEMA ID: 3204
• Council of Europe Number: 11621
• Flavis Number: 15.014

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41589096
• LogD (pH = 7.4): 0.4171436
• Log P: 0.41715962
• Molar Refractivity: 37.3233 cm^3
• Polarizability: 14.119122 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.67
• LOG S: -1.8
• Solubility (Water): 2.26e+00 g/l

PROPERTIES

Physical Property

• Apperance: deep yellow liquid (clear, viscous)
• Boiling Point: 135 °C/7 mmHg(lit.); 135-137°C/7mm
• Flash Point: 112 °C; 142°C(287°F); 233.6 °F
• Density: 1.196; 1.196 g/mL at 25 °C(lit.); 1.2 g/ml
• Refractive Index: 1.5500; n20/D 1.550; n20/D 1.550(lit.)
• Organoleptic: meaty; nutty

Safety Information

• Storage Warning: IRRITANT; Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 95+%; 98%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C6H9NOS

DETAILS

MP Biomedicals - 02155574

(4-Methyl-5-thiazolethanol; 5-Hydroxyethyl-4-methylthiazole) 1 ml = approx. 1.2 g

DrugBank - DB02969

Drug information: experimental

Sigma Aldrich - W320404

Packaging
1 kg in glass bottle
1 sample in glass bottle
250 g in glass bottle
5, 10, 25 kg in comp drum

Sigma Aldrich - 190675

Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 190675.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.