(4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride

• ChemBase ID: 55614
• Molecular Formular: C5H10Cl2N2S
• Molecular Mass: 201.1173
• Monoisotopic Mass: 199.99417469
• SMILES: c1(c(ncs1)C)CN.Cl.Cl
• Canonical SMILES: NCc1scnc1C.Cl.Cl
• InChI: InChI=1S/C5H8N2S.2ClH/c1-4-5(2-6)8-3-7-4;;/h3H,2,6H2,1H3;2*1H
• InChIKey: DTMLTMMWUJVINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071394
• PubChem SID: 162060377
• PubChem CID: 56773649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7189362
• LogD (pH = 7.4): -1.1519237
• Log P: 0.021616621
• Molar Refractivity: 34.1154 cm^3
• Polarizability: 13.23482 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false