1,3-thiazol-5-ylmethanamine dihydrochloride

• ChemBase ID: 51312
• Molecular Formular: C4H8Cl2N2S
• Molecular Mass: 187.09072
• Monoisotopic Mass: 185.97852463
• SMILES: n1csc(c1)CN.Cl.Cl
• Canonical SMILES: NCc1scnc1.Cl.Cl
• InChI: InChI=1S/C4H6N2S.2ClH/c5-1-4-2-6-3-7-4;;/h2-3H,1,5H2;2*1H
• InChIKey: URVNRCYESACKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-5-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1,3-thiazol-5-ylmethanamine dihydrochloride
• Synonyms: Thiazol-5-yl-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD16090013
• PubChem SID: 162056075
• PubChem CID: 49757586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.739787
• LogD (pH = 7.4): -1.1003946
• Log P: -0.10975355
• Molar Refractivity: 29.5239 cm^3
• Polarizability: 11.482743 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

Product Information

• Purity: >95%