ethyl 2-amino-4-(4-bromophenyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 140587
• Molecular Formular: C12H11BrN2O2S
• Molecular Mass: 327.19694
• Monoisotopic Mass: 325.9724606
• SMILES: CCOC(=O)c1c(nc(s1)N)c1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccc(cc1)Br)N
• InChI: InChI=1S/C12H11BrN2O2S/c1-2-17-11(16)10-9(15-12(14)18-10)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H2,14,15)
• InChIKey: HZNNHEOEYQXAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(4-bromophenyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(4-bromophenyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(4-bromophenyl)thiazole-5-carboxylate; 2-氨基-4-(4-溴苯基)噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 834885-05-1
• MDL Number: MFCD06850299
• PubChem SID: 24883959; 162234830
• PubChem CID: 16217936

CALCULATED PROPERTIES

• Acid pKa: 15.131308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.781818
• LogD (pH = 7.4): 3.781914
• Log P: 3.7819152
• Molar Refractivity: 74.3851 cm^3
• Polarizability: 29.281113 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-208 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C12H11BrN2O2S

DETAILS

Sigma Aldrich - 653500

Packaging
1, 5 g in glass bottle