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

• ChemBase ID: 173845
• 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-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine hydrochloride
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl](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]-4-thiazolyl)methyl)amine, Hydrochloride Salt; 1-(2-Isopropylthiazol-4-yl)-N-methylmethanamine hydrochloride

Database IDs

• CAS Number: 908591-25-3
• PubChem SID: 164229755
• PubChem CID: 11622565

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: 18.74937 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: Brown Solid
• Melting Point: 62-65°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M314835

An intermediate in the synthesis of Ritonavir.