3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine hydrochloride

• ChemBase ID: 154961
• Molecular Formular: C11H9ClN2S
• Molecular Mass: 236.72056
• Monoisotopic Mass: 236.01749698
• SMILES: Cc1nc(cs1)C#Cc1cccnc1.Cl
• Canonical SMILES: Cc1scc(n1)C#Cc1cccnc1.Cl
• InChI: InChI=1S/C11H8N2S.ClH/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10;/h2-3,6-8H,1H3;1H
• InChIKey: YCIOJDKGCWAHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine hydrochloride
• IUPAC Traditional name: MTEP hydrochloride
• Synonyms: 3-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine hydrochloride; MTEP hydrochloride; MTEP hydrochloride

Database IDs

• MDL Number: MFCD08458895
• PubChem SID: 162249099
• PubChem CID: 45073467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0429232
• LogD (pH = 7.4): 2.0443325
• Log P: 2.0443506
• Molar Refractivity: 51.0148 cm^3
• Polarizability: 21.12127 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >50 mg/mL
• Apperance: white to off-white

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H8N2SHCl

DETAILS

Sigma Aldrich - M4699

Biochem/physiol Actions
MTEP is a potent and highly selective antagonist for mGluR5.