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tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate - ≥95% , CAS No.1214900-33-0

tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2(1H)-carboxylate - ≥95% , CAS No.1214900-33-0

CAS: 1214900-33-0 Cat. No.: T1042561 Molecular Weight: 326.19 PubChem CID: 59276304

COA

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AVAILABLE TO ORDER

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles	CC(C)(C)OC(=O)N1CCC2=C(C1=O)C=CC(=C2)Br
IUPAC Name	tert-butyl 6-bromo-1-oxo-3,4-dihydroisoquinoline-2-carboxylate
InChIKey	QDKMSQYSOZVXQB-UHFFFAOYSA-N
INCHI	1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-9-8-10(15)4-5-11(9)12(16)17/h4-5,8H,6-7H2,1-3H3
Isomeric SMILES	CC(C)(C)OC(=O)N1CCC2=C(C1=O)C=CC(=C2)Br
PubChem CID	59276304
Molecular Weight	326.19

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoquinolines and derivatives
    - Subclass Isoquinolones and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Isoquinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolones and derivatives
Alternative Parents	Tetrahydroisoquinolines Benzenoids Aryl bromides Carbamate esters Tertiary amines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinolone - Tetrahydroisoquinoline - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Azacycle - Amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen 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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
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

3D Structure

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	326.190 g/mol
XLogP3	3.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	325.031 Da
Monoisotopic Mass	325.031 Da
Topological Polar Surface Area	46.600 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	377.000
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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Reviews

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