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

• ChemBase ID: 263804
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(sc(c1)CNC)C.Cl.Cl
• Canonical SMILES: CNCc1cnc(s1)C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-5-8-4-6(9-5)3-7-2;;/h4,7H,3H2,1-2H3;2*1H
• InChIKey: FBIJZEQERCVTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196173
• PubChem SID: 164319714
• PubChem CID: 45792424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4686332
• LogD (pH = 7.4): -0.8608553
• Log P: 0.4458916
• Molar Refractivity: 38.7392 cm^3
• Polarizability: 15.07316 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%