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tert-Butyl 4-chloro-8，9-dihydro-5H-pyrimido[4，5-d]azepine-7(6H)-carboxylate - ≥95%, high purity , CAS No.1057338-27-8

COA

Grade & Purity:

≥95%

Cas Number: 1057338-27-8
Molecular Weight: 283.75
PubChem CID: 39345748

In stock

Item Number

T731801

Grouped product items
SKU	Size	Availability	Price	Qty
T731801-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$84.90
T731801-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$398.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azepines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azepines
Alternative Parents	Halopyrimidines Aryl chlorides Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Azepine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	tert-butyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
INCHI	InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3
InChIKey	OWQQLMMARYLDAW-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CCC2=C(CC1)N=CN=C2Cl
Isomeric SMILES	CC(C)(C)OC(=O)N1CCC2=C(CC1)N=CN=C2Cl
PubChem CID	39345748
Molecular Weight	283.75

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	283.750 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	283.109 Da
Monoisotopic Mass	283.109 Da
Topological Polar Surface Area	55.300 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	332.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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