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Tert-butyl 2-(2-chloro-6-formylpyridin-4-YL)ethylcarbamate
1. Names and Identifiers
- 1.1 Name
- Tert-butyl 2-(2-chloro-6-formylpyridin-4-YL)ethylcarbamate
- 1.2 Synonyms
- AB82285;
- 1.3 CAS No.
- 1393531-41-3
- 1.4 CID
- 72217059
- 1.5 Molecular Formula
- C13H17ClN2O3
- 1.6 Inchi
- InChI=1S/C13H17ClN2O3/c1-13(2,3)19-12(18)15-5-4-9-6-10(8-17)16-11(14)7-9/h6-8H,4-5H2,1-3H3,(H,15,18)
- 1.7 InChkey
- QIYYSAWPPQCYLQ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)(C)OC(=O)NCCC1=CC(=NC(=C1)Cl)C=O
- 1.9 Isomers Smiles
- CC(C)(C)OC(=O)NCCC1=CC(=NC(=C1)Cl)C=O
2. Computed Properties
- Molecular Weight：284.74g/mol
- Molecular Formula：C13H17ClN2O3
- Compound Is Canonicalized：True
- Exact Mass：2.6
- XLogP3-AA：284.0927701
- Monoisotopic Mass：284.0927701
- Complexity：318
- Rotatable Bond Count：6
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：4
- Topological Polar Surface Area：68.3
- Heavy Atom Count：：19
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQAAAADE7hniYyiJLIFACoAyxy3ACCgCAnByAAmKG4ZtkIIHLBl7GMIQhglgDIyYcYCAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
3. Realated Product Infomation
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