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

• ChemBase ID: 55608
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(scc1C)CNC.Cl.Cl
• Canonical SMILES: CNCc1scc(n1)C.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c1-5-4-9-6(8-5)3-7-2;;/h4,7H,3H2,1-2H3;2*1H
• InChIKey: HUPIALUKIPJUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine dihydrochloride; N-Methyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD08689658
• PubChem SID: 162060371
• PubChem CID: 53398921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0217137
• LogD (pH = 7.4): -0.28972995
• Log P: 0.39492404
• Molar Refractivity: 38.4329 cm^3
• Polarizability: 15.071573 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

Product Information

• Empirical Formula (Hill Notation): C6H12Cl2N2S

DETAILS

Sigma Aldrich - CBR00972

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
Product of ChemBridge Corp.