4-(adamantan-1-yl)-2-methyl-1,3-thiazole

• ChemBase ID: 300226
• Molecular Formular: C14H19NS
• Molecular Mass: 233.37236
• Monoisotopic Mass: 233.12382061
• SMILES: Cc1nc(cs1)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: Cc1scc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H19NS/c1-9-15-13(8-16-9)14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3
• InChIKey: MJWMPQJTRWLIKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-methyl-1,3-thiazole
• Synonyms: 4-(1-Adamantyl)-2-methylthiazole

Database IDs

• MDL Number: MFCD01825560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4875143
• LogD (pH = 7.4): 3.4895692
• Log P: 3.4895954
• Molar Refractivity: 66.0432 cm^3
• Polarizability: 26.00333 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%