methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine dihydrochloride

• ChemBase ID: 124895
• Molecular Formular: C7H14Cl2N2S
• Molecular Mass: 229.17046
• Monoisotopic Mass: 228.02547482
• SMILES: n1c(c(sc1)CCNC)C.Cl.Cl
• Canonical SMILES: CNCCc1scnc1C.Cl.Cl
• InChI: InChI=1S/C7H12N2S.2ClH/c1-6-7(3-4-8-2)10-5-9-6;;/h5,8H,3-4H2,1-2H3;2*1H
• InChIKey: YYKOWMDSYSQABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine dihydrochloride
• Synonyms: N-methyl-2-(4-methylthiazol-5-yl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162219248
• PubChem CID: 52997052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.457058
• LogD (pH = 7.4): -1.5385369
• Log P: 0.74285823
• Molar Refractivity: 43.7554 cm^3
• Polarizability: 16.830019 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl