ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 26667
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(c(nc(s1)N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14)
• InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-phenylthiazole-5-carboxylate; 2-Amino-4-phenylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate; 2-Amino-5-(ethoxycarbonyl)-4-phenyl-1,3-thiazole; ethyl 2-amino-4-phenylthiazole-5-carboxylate; 2-氨基-4-苯基-5-噻唑甲酸乙酯; 2-氨基-4-苯基噻唑-5-甲酸乙酯

Database IDs

• CAS Number: 64399-23-1
• MDL Number: MFCD00022452
• Beilstein Number: 222259
• PubChem SID: 160989974; 24883960
• PubChem CID: 73239

CALCULATED PROPERTIES

• Acid pKa: 15.131566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.013065
• LogD (pH = 7.4): 3.0131614
• Log P: 3.0131626
• Molar Refractivity: 66.7623 cm^3
• Polarizability: 26.468548 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-173°C; 169-173 °C(lit.); 170-173°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C12H12N2O2S

DETAILS

Sigma Aldrich - 653519

Packaging
1, 5 g in glass bottle