1,3-thiazol-2-ylmethanamine dihydrochloride

• ChemBase ID: 90602
• Molecular Formular: C4H8Cl2N2S
• Molecular Mass: 187.09072
• Monoisotopic Mass: 185.97852463
• SMILES: s1c(ncc1)CN.Cl.Cl
• Canonical SMILES: NCc1nccs1.Cl.Cl
• InChI: InChI=1S/C4H6N2S.2ClH/c5-3-4-6-1-2-7-4;;/h1-2H,3,5H2;2*1H
• InChIKey: SXOAJLQMTFZXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-ylmethanamine dihydrochloride
• IUPAC Traditional name: 1,3-thiazol-2-ylmethanamine dihydrochloride
• Synonyms: (1,3-Thiazol-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-1,3-thiazole dihydrochloride

Database IDs

• CAS Number: 53332-78-8
• MDL Number: MFCD09817422
• PubChem SID: 162077392
• PubChem CID: 44890709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4361372
• LogD (pH = 7.4): -0.7471439
• Log P: -0.16902651
• Molar Refractivity: 29.0668 cm^3
• Polarizability: 11.48352 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant/Hygroscopic/Store under Argon/Keep Cold