1,3-thiazol-2-ylmethanamine

• ChemBase ID: 24528
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: n1c(scc1)CN
• Canonical SMILES: NCc1nccs1
• InChI: InChI=1S/C4H6N2S/c5-3-4-6-1-2-7-4/h1-2H,3,5H2
• InChIKey: JOZSYOPADROCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-ylmethanamine; (1,3-thiazol-2-yl)methanamine
• IUPAC Traditional name: 1,3-thiazol-2-ylmethanamine
• Synonyms: 1,3-thiazol-2-ylmethanamine; (1,3-thiazol-2-ylmethyl)amine; 2-Thiazolemethanamine; (Thiazole-2-ylmethyl)amine; C-Thiazol-2-ylmethylamine; Thiazol-2-ylmethylamine; [(1,3-Thiazol-2-yl)methyl]amine; 2-(Aminomethyl)thiazole; 1,3-Thiazol-2-ylmethylamine; (1,3-Thiazol-2-yl)methylamine; 2-(Aminomethyl)-1,3-thiazole; (2-Thiazolyl)methylamine; 2-(Aminomethyl)thiazole; C-Thiazol-2-yl-methylamine; 2-氨基甲基噻唑; 2-噻唑甲胺

Database IDs

• CAS Number: 55661-33-1; 53332-78-8
• MDL Number: MFCD02854204
• PubChem SID: 160987835
• PubChem CID: 2756507

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

• Flash Point: 104 °C; 104°C; 219.2 °F
• Density: 1.204; 1.204 g/mL at 25 °C
• Refractive Index: 1.569; n20/D 1.569
• Hydrophobicity(logP): -0.562

Safety Information

• Storage Warning: Corrosive/Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2S

DETAILS

Sigma Aldrich - 721522

Packaging
1 g in glass bottle

Toronto Research Chemicals - A618280

2-(Aminomethyl)thiazole is a useful compound in the preparation of cephalosporins

REFERENCES

• Tsushima, M. et al.: Bioorg. Med. Chem., 8, 2781 (2000)