2-amino-1,3-thiazole-5-carbonitrile

• ChemBase ID: 57606
• Molecular Formular: C4H3N3S
• Molecular Mass: 125.15172
• Monoisotopic Mass: 125.00476811
• SMILES: s1c(ncc1C#N)N
• Canonical SMILES: Nc1ncc(s1)C#N
• InChI: InChI=1S/C4H3N3S/c5-1-3-2-7-4(6)8-3/h2H,(H2,6,7)
• InChIKey: YJTBHWXNEMGNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 2-amino-1,3-thiazole-5-carbonitrile
• Synonyms: 2-Aminothiazole-5-carbonitrile; 2-Amino-1,3-thiazole-5-carbonitrile 97%; 2-Amino-thiazole-5-carbonitrile; 2-Amino-5-cyanothiazole; 2-Aminothiazole-5-carbonitrile; 2-Amino-1,3-thiazole-5-carbonitrile; 2-氨基-5-氰基噻唑; 2-氨基噻唑-5-甲腈

Database IDs

• CAS Number: 51640-52-9
• MDL Number: MFCD08275724
• PubChem SID: 162062369
• PubChem CID: 10057507

CALCULATED PROPERTIES

• Acid pKa: 16.04235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4750903
• LogD (pH = 7.4): 0.47588807
• Log P: 0.47589827
• Molar Refractivity: 30.9458 cm^3
• Polarizability: 11.167418 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 204-208 °C; 204-208°C
• Partition Coefficient: -0.212
• Hydrophobicity(logP): -0.133

Safety Information

• Storage Warning: Harmful/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C4H3N3S

DETAILS

Sigma Aldrich - 714801

Packaging
1 g in glass bottle