5-isocyano-1,3-thiazol-2-amine

• ChemBase ID: 296596
• Molecular Formular: C4H3N3S
• Molecular Mass: 125.15172
• Monoisotopic Mass: 125.00476811
• SMILES: [C-]#[N+]c1cnc(s1)N
• Canonical SMILES: [C-]#[N+]c1cnc(s1)N
• InChI: InChI=1S/C4H3N3S/c1-6-3-2-7-4(5)8-3/h2H,(H2,5,7)
• InChIKey: CGNJLWJHRLAUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyano-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-isocyano-1,3-thiazol-2-amine
• Synonyms: 2-Aminothiazole-5-carbonitrile; 2-氨基噻唑-5-腈

Database IDs

• CAS Number: 51640-52-9
• MDL Number: MFCD08275724
• PubChem SID: 180682127
• PubChem CID: 73995110

CALCULATED PROPERTIES

• Acid pKa: 12.2879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6203378
• LogD (pH = 7.4): -1.6203431
• Log P: -1.6203377
• Molar Refractivity: 38.4814 cm^3
• Polarizability: 11.460166 Å^3
• Polar Surface Area: 43.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%