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

• ChemBase ID: 292348
• Molecular Formular: C8H16Cl2N2S
• Molecular Mass: 243.19704
• Monoisotopic Mass: 242.04112488
• SMILES: Cl.Cl.CNCc1csc(n1)C(C)C
• Canonical SMILES: CNCc1csc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C8H14N2S.2ClH/c1-6(2)8-10-7(4-9-3)5-11-8;;/h5-6,9H,4H2,1-3H3;2*1H
• InChIKey: GNPOLJYMEXUGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine dihydrochloride
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amine dihydrochloride
• Synonyms: 1-(2-Isopropylthiazol-4-yl)-N-methylmethanamine dihydrochloride

Database IDs

• CAS Number: 903131-67-9
• PubChem SID: 180677879
• PubChem CID: 45595264

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

Product Information

• Purity: 95+%