2-[2-(6-aminopyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl formate

• ChemBase ID: 297888
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: Cc1c(sc(n1)c1ccc(nc1)N)CCOC=O
• Canonical SMILES: O=COCCc1sc(nc1C)c1ccc(nc1)N
• InChI: InChI=1S/C12H13N3O2S/c1-8-10(4-5-17-7-16)18-12(15-8)9-2-3-11(13)14-6-9/h2-3,6-7H,4-5H2,1H3,(H2,13,14)
• InChIKey: NXKROCHUPBMLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-aminopyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• IUPAC Traditional name: 2-[2-(6-aminopyridin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl formate
• Synonyms: Ethyl 2-(2-amino-5-pyridyl)-4-methylthiazole-5-carboxylate; 2-(2-氨基-5-吡啶基)-4-甲基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD16294519
• PubChem SID: 180683419
• PubChem CID: 73995262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0213023
• LogD (pH = 7.4): 1.3748789
• Log P: 1.3822157
• Molar Refractivity: 79.9429 cm^3
• Polarizability: 26.693535 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%