methyl({2-[(1,1,1,3,3,3-2H6)propan-2-yl]-1,3-thiazol-4-yl}methyl)amine hydrochloride

• ChemBase ID: 173846
• Molecular Formular: C8H15ClN2S
• Molecular Mass: 206.7361
• Monoisotopic Mass: 206.06444717
• SMILES: c1(nc(cs1)CNC)C(C)C.Cl
• Canonical SMILES: CNCc1csc(n1)C(C)C.Cl
• InChI: InChI=1S/C8H14N2S.ClH/c1-6(2)8-10-7(4-9-3)5-11-8;/h5-6,9H,4H2,1-3H3;1H
• InChIKey: MZHCXYATKCSZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)amine hydrochloride
• IUPAC Traditional name: methyl({2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]-1,3-thiazol-4-yl}methyl)amine hydrochloride
• Synonyms: 2-Isopropyl-4-[(N-methylamino)methyl]thiazole Hydrochloride; N-Methyl-2-(1-methylethyl)-4-thiazolemethanamine Hydrochloride; N-Methyl-N-[(2-isopropyl-1,1,1,3,3,3-d6]-4-thiazolyl)methyl)amine, Hydrochloride Salt

Database IDs

• PubChem SID: 164229756
• PubChem CID: 71750399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85461015
• LogD (pH = 7.4): 0.87976253
• Log P: 1.6384462
• Molar Refractivity: 47.6343 cm^3
• Polarizability: 18.748978 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Slightly Reddish Solid

DETAILS

Toronto Research Chemicals - M314837

A deuterated intermediate in the synthesis of Ritonavir.