4-imino-4,5-dihydro-1,3-thiazol-2-aminium chloride

• ChemBase ID: 302005
• Molecular Formular: C3H5ClN3S
• Molecular Mass: 150.6099
• Monoisotopic Mass: 149.98927086
• SMILES: C1C(=N)N=C(S1)[NH2+].[Cl-]
• Canonical SMILES: N=C1CSC(=N1)[NH2+].[Cl-]
• InChI: InChI=1S/C3H5N3S.ClH/c4-2-1-7-3(5)6-2;/h1H2,(H3,4,5,6);1H
• InChIKey: ANDLBJXZBLTCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-4,5-dihydro-1,3-thiazol-2-aminium chloride
• IUPAC Traditional name: 4-imino-5H-1,3-thiazol-2-aminium chloride
• Synonyms: 2-Amino-4-imino-2-thiazoline hydrochloride; 2-氨基-4-亚氨基-2-噻唑啉 盐酸盐

Database IDs

• CAS Number: 36518-76-0
• EC Number: 253-083-2
• MDL Number: MFCD00012721
• Beilstein Number: 5109728

CALCULATED PROPERTIES

• Acid pKa: 10.186452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8790798
• LogD (pH = 7.4): -0.6950166
• Log P: -0.5810779
• Molar Refractivity: 51.4836 cm^3
• Polarizability: 11.577675 Å^3
• Polar Surface Area: 63.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%