2-amino-1,3-thiazole-5-carbaldehyde hydrochloride

• ChemBase ID: 294192
• Molecular Formular: C4H5ClN2OS
• Molecular Mass: 164.6133
• Monoisotopic Mass: 163.98111147
• SMILES: O=Cc1cnc(N)s1.Cl
• Canonical SMILES: Nc1ncc(s1)C=O.Cl
• InChI: InChI=1S/C4H4N2OS.ClH/c5-4-6-1-3(2-7)8-4;/h1-2H,(H2,5,6);1H
• InChIKey: ODWAZDCUJYHFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-5-carbaldehyde hydrochloride
• IUPAC Traditional name: 2-amino-1,3-thiazole-5-carbaldehyde hydrochloride
• Synonyms: 2-Aminothiazole-5-carbaldehyde hydrochloride

Database IDs

• CAS Number: 920313-27-5
• MDL Number: MFCD09991571
• PubChem SID: 180679723
• PubChem CID: 46738140

CALCULATED PROPERTIES

• Acid pKa: 15.763515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32740942
• LogD (pH = 7.4): 0.33224237
• Log P: 0.33230442
• Molar Refractivity: 31.8082 cm^3
• Polarizability: 11.256392 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%