4-(chloromethyl)-2-[(1,1,1,3,3,3-2H6)propan-2-yl]-1,3-thiazole hydrochloride

• ChemBase ID: 164400
• Molecular Formular: C7H11Cl2NS
• Molecular Mass: 212.13994
• Monoisotopic Mass: 210.99892572
• SMILES: c1(nc(sc1)C(C)C)CCl.Cl
• Canonical SMILES: ClCc1csc(n1)C(C)C.Cl
• InChI: InChI=1S/C7H10ClNS.ClH/c1-5(2)7-9-6(3-8)4-10-7;/h4-5H,3H2,1-2H3;1H
• InChIKey: CSTGNMKKUNFVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazole hydrochloride
• Synonyms: 4-(Chloromethyl)-2-(1-methylethyl)thiazole-d6 Hydrochloride; 4-(Chloromethyl)-2-isopropylthiazole-d6 Hydrochloride; 4-(Chloromethyl)-2-[isopropyl-1,1,1,3,3,3-d6]-4-thiazolyl Hydrochloride Salt

Database IDs

• PubChem SID: 162258535
• PubChem CID: 71314760

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6667454
• LogD (pH = 7.4): 2.667332
• Log P: 2.6673393
• Molar Refractivity: 44.2532 cm^3
• Polarizability: 17.239672 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Thick Oil

DETAILS

Toronto Research Chemicals - C369197

A useful deuterated synthetic intermediate.