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

• ChemBase ID: 55616
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: c1(c(ncs1)C)CNC.Cl.Cl
• Canonical SMILES: CNCc1scnc1C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-5-6(3-7-2)9-4-8-5;;/h4,7H,3H2,1-2H3;2*1H
• InChIKey: PNNGEKKNFIAQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,3-thiazol-5-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(4-methyl-1,3-thiazol-5-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071332
• PubChem SID: 162060379
• PubChem CID: 56773651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5084977
• LogD (pH = 7.4): -0.9434107
• Log P: 0.45419702
• Molar Refractivity: 38.89 cm^3
• Polarizability: 15.070786 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false