1,3-thiazol-2-ylmethanamine hydrochloride

• ChemBase ID: 12178
• Molecular Formular: C4H7ClN2S
• Molecular Mass: 150.62978
• Monoisotopic Mass: 150.00184691
• SMILES: c1nc(sc1)CN.Cl
• Canonical SMILES: NCc1nccs1.Cl
• InChI: InChI=1S/C4H6N2S.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3,5H2;1H
• InChIKey: AAJCCSYSPIKAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 1,3-thiazol-2-ylmethanamine hydrochloride
• Synonyms: 2-Aminomethylthiazole hydrochloride

Database IDs

• CAS Number: 55661-33-1
• MDL Number: MFCD04113607
• PubChem SID: 160975485
• PubChem CID: 42614216

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

Physical Property

• Boiling Point: 39°C/0.5mm

Safety Information

• Storage Warning: IRRITANT, HYGROSCOPIC, CORROSIVE
• TSCA Listed: false