1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 16417
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: c1(c(nc(s1)N)C)C(=O)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C6H8N2OS/c1-3-5(4(2)9)10-6(7)8-3/h1-2H3,(H2,7,8)
• InChIKey: PKUKCASRNJIQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 2-Amino-4-methyl-5-acetylthiazole; 2-Amino-4-methyl-5-acetyl thiazole; 5-Acetyl-2-amino-4-methylthiazole; 5-Acetyl-4-methyl-2-thiazolamine; 1-(2-amino-4-methylthiazol-5-yl)ethanone; 1-(2-Amino-4-methyl-thiazol-5-yl)-ethanone; 5-乙酰基-2-氨基-4-甲基噻唑

Database IDs

• CAS Number: 30748-47-1
• EC Number: 000-000-0
• MDL Number: MFCD00051952
• Beilstein Number: 127111
• PubChem SID: 160979724; 24881106
• PubChem CID: 720882

CALCULATED PROPERTIES

• Acid pKa: 15.1125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3056948
• LogD (pH = 7.4): 0.30878025
• Log P: 0.30881974
• Molar Refractivity: 40.2185 cm^3
• Polarizability: 14.812684 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-272 °C (dec.)(lit.); ca 268°C dec.
• Partition Coefficient: 0.644

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 97+%
• Empirical Formula (Hill Notation): C6H8N2OS

DETAILS

Sigma Aldrich - 586145

Packaging
1, 5 g in glass bottle