2-[2-(4-aminophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate

• ChemBase ID: 298048
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: Cc1c(sc(n1)c1ccc(cc1)N)CCOC=O
• Canonical SMILES: O=COCCc1sc(nc1C)c1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O2S/c1-9-12(6-7-17-8-16)18-13(15-9)10-2-4-11(14)5-3-10/h2-5,8H,6-7,14H2,1H3
• InChIKey: AZRQMFFPOCRMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-aminophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• IUPAC Traditional name: 2-[2-(4-aminophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• Synonyms: Ethyl 2-(4-aminophenyl)-4-methylthiazole-5-carboxylate; 2-(4-氨基苯基)-4-甲基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD16660848
• PubChem SID: 180683579
• PubChem CID: 73995322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0033252
• LogD (pH = 7.4): 2.005404
• Log P: 2.0054307
• Molar Refractivity: 81.7863 cm^3
• Polarizability: 27.563917 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%