(2-methyl-1,3-thiazol-4-yl)methanamine dihydrochloride

• ChemBase ID: 121174
• Molecular Formular: C5H10Cl2N2S
• Molecular Mass: 201.1173
• Monoisotopic Mass: 199.99417469
• SMILES: n1c(csc1C)CN.Cl.Cl
• Canonical SMILES: NCc1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c1-4-7-5(2-6)3-8-4;;/h3H,2,6H2,1H3;2*1H
• InChIKey: BWVNSRUBFMCHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13031916
• PubChem SID: 162215527
• PubChem CID: 45595358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6272247
• LogD (pH = 7.4): -0.970441
• Log P: -0.03765635
• Molar Refractivity: 33.6583 cm^3
• Polarizability: 13.235427 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Empirical Formula (Hill Notation): C5H10Cl2N2S

DETAILS

Sigma Aldrich - CBR00687

Other Notes
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Legal Information
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