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tert-Butyl 7-bromo-2，3-dihydro-1H-benzo[e][1，4]diazepine-4(5H)-carboxylate - ≥97%, high purity , CAS No.886364-30-3

COA

Grade & Purity:

≥97%

Cas Number: 886364-30-3
Molecular Weight: 327.222
PubChem CID: 25417642

In stock

Item Number

T731540

Grouped product items
SKU	Size	Availability	Price	Qty
T731540-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,006.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzodiazepines
    - Subclass 1,4-benzodiazepines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodiazepines
Subclass	1,4-benzodiazepines
Intermediate Tree Nodes	Not available
Direct Parent	1,4-benzodiazepines
Alternative Parents	Secondary alkylarylamines Benzenoids Aryl bromides Carbamate esters Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,4-benzodiazepine - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Azacycle - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
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 7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
INCHI	InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3
InChIKey	XTVVPYZXTUZWFG-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)Br
Isomeric SMILES	CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)Br
PubChem CID	25417642
Molecular Weight	327.222

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	327.220 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	326.063 Da
Monoisotopic Mass	326.063 Da
Topological Polar Surface Area	41.600 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	330.000
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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