5-(2-chloroethyl)-4-methyl-1,3-thiazole hydrochloride

• ChemBase ID: 154192
• Molecular Formular: C6H9Cl2NS
• Molecular Mass: 198.11336
• Monoisotopic Mass: 196.98327565
• SMILES: Cc1c(scn1)CCCl.Cl
• Canonical SMILES: Cc1ncsc1CCCl.Cl
• InChI: InChI=1S/C6H8ClNS.ClH/c1-5-6(2-3-7)9-4-8-5;/h4H,2-3H2,1H3;1H
• InChIKey: OFXYKSLKNMTBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroethyl)-4-methyl-1,3-thiazole hydrochloride
• IUPAC Traditional name: chlormethiazole hydrochloride
• Synonyms: 4-methyl-5-(β-chloroethyl)thiazole hydrochloride; 5-(2-Chloroethyl)-4-methylthiazole hydrochloride; Clomethiazole hydrochloride; Somnevrin hydrochloride; Chlormethiazole hydrochloride

Database IDs

• CAS Number: 6001-74-7
• MDL Number: MFCD00673948
• PubChem SID: 162248331
• PubChem CID: 19035073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.770293
• LogD (pH = 7.4): 1.771733
• Log P: 1.7717515
• Molar Refractivity: 40.3743 cm^3
• Polarizability: 15.335097 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble >10 mg/mL
• Apperance: off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Description: Store desiccated
• Empirical Formula (Hill Notation): C6H8ClNS · HCl

DETAILS

Sigma Aldrich - C1240

Biochem/physiol Actions
GABAA agonist; glycine receptor modulator.