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

• ChemBase ID: 67649
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: s1c(ncc1C)N
• Canonical SMILES: Cc1cnc(s1)N
• InChI: InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)
• InChIKey: GUABFMPMKJGSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-1,3-thiazol-2-amine
• Synonyms: 2-Amino-5-methylthiazole; 2-Amino-5-methylthiazole; 5-methylthiazol-2-amine; 5-methyl-1,3-thiazol-2-amine; 5-Methyl-1,3-thiazol-2-amine; 5-Methyl-1,3-thiazol-2-ylamine; 5-Methyl-2-aminothiazole; 5-Methyl-2-thiazolamine; NSC 523150; (5-Methylthiazol-2-yl)amine; 2-氨基-5-甲基噻唑

Database IDs

• CAS Number: 55502-89-1; 7305-71-7
• EC Number: 423-800-5
• MDL Number: MFCD00078317
• Beilstein Number: 109603
• PubChem SID: 24863751; 24846209; 162033384
• PubChem CID: 351770

CALCULATED PROPERTIES

• Acid pKa: 17.811697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81863046
• LogD (pH = 7.4): 1.1268342
• Log P: 1.1332234
• Molar Refractivity: 30.4964 cm^3
• Polarizability: 11.029977 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 93-98 °C; 93-98 °C(lit.); 94 - 96°C; 95-98°C
• Partition Coefficient: 0.426
• Hydrophobicity(logP): 0.728

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-48/22-50/53
• Safety Statements: 22-36-60-61; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H373-H400-H410; H302-H400
• GHS Precautionary statements: P260-P273-P301+P310-P321-P405-P501A; P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C4H6N2S

DETAILS

Sigma Aldrich - 380563

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - A618235

An aminothiazole derivative used in characterization and DNA-interaction studies via formation of metal complexes that bind competitively to DNA. 2-Amino-5-methylthiazole can be used in solar cells to influence the interaction with the TiO2 photoelectrode

REFERENCES

• Kusama, H. et al.: Sol. Energy Mat. Sol. Cells, 82, 457 (2004)
• Cox, P.J. et al.: Bioorg. Med. Chem., 17, 6054 (2004)