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1-chloro-7-methoxyisoquinoline-6-carbonitrile - 97%, high purity , CAS No.1427393-40-5

COA

Grade & Purity:

≥97%

Cas Number: 1427393-40-5
Molecular Weight: 218.64
MDL number: MFCD23703810
PubChem CID: 97301664

In stock

Item Number

C629132

Grouped product items
SKU	Size	Availability	Price
C629132-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$338.90
C629132-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,436.90
C629132-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,871.90

Basic Description

Synonyms	1-Chloro-7-methoxyisoquinoline-6-carbonitrile \| 1427393-40-5 \| MFCD23703810 \| SCHEMBL17136997 \| CHC39340 \| SB21467 \| AS-84157 \| SY046511 \| P16493 \| A926487
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isoquinolines and derivatives
Alternative Parents	Anisoles Alkyl aryl ethers 2-halopyridines Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoquinoline - Anisole - Phenol ether - Alkyl aryl ether - 2-halopyridine - Aryl chloride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Ether - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
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	1-chloro-7-methoxyisoquinoline-6-carbonitrile
INCHI	InChI=1S/C11H7ClN2O/c1-15-10-5-9-7(4-8(10)6-13)2-3-14-11(9)12/h2-5H,1H3
InChIKey	AKLXWVUWJVQCMG-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C=CN=C(C2=C1)Cl)C#N
Isomeric SMILES	COC1=C(C=C2C=CN=C(C2=C1)Cl)C#N
PubChem CID	97301664
Molecular Weight	218.64

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	218.640 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	218.025 Da
Monoisotopic Mass	218.025 Da
Topological Polar Surface Area	45.900 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	275.000
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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