2-Chloro-4-ethynylpyridine

CAS

945717-09-9

Catalog Number

ACM945717099

Category

Other Products

Molecular Weight

137.566360 [g/mol]

Molecular Formula

C₇H₄NCl

MSDS COA Spec Sheet

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Specification

Synonyms

2-CHLORO-4-ETHYNYLPYRIDINE, 945717-09-9, AG-H-90434, CTK5H6819, MolPort-002-461-967, ANW-51766, AKOS015851292, AB69028, RP20383, AK-30990, BR-30990, KB-229627, W9694, F-5089

IUPAC Name

2-chloro-4-ethynylpyridine

Canonical SMILES

C#CC1=CC(=NC=C1)Cl

InChI Key

DLEWWBKXDRBGRF-UHFFFAOYSA-N

Exact Mass

137.00300

H-Bond Acceptor

H-Bond Donor

What is the PubChem CID for 2-Chloro-4-ethynylpyridine?

PubChem CID 23436831

When was 2-Chloro-4-ethynylpyridine created?

2-Chloro-4-ethynylpyridine was created on December 6, 2007.

What is the molecular formula of 2-Chloro-4-ethynylpyridine?

The molecular formula is C7H4ClN.

What is the molecular weight of 2-Chloro-4-ethynylpyridine?

The molecular weight is 137.56 g/mol.

What are some synonyms for 2-Chloro-4-ethynylpyridine?

Some synonyms include 2-CHLORO-4-ETHYNYLPYRIDINE, MFCD13189742, and SCHEMBL3243507.

What is the Canonical SMILES representation of 2-Chloro-4-ethynylpyridine?

The Canonical SMILES representation is C#CC1=CC(=NC=C1)Cl.

How many hydrogen bond donor counts does 2-Chloro-4-ethynylpyridine have?

It has 0 hydrogen bond donor counts.

What is the topological polar surface area of 2-Chloro-4-ethynylpyridine?

The topological polar surface area is 12.9 Å^2.

Is 2-Chloro-4-ethynylpyridine considered a canonicalized compound?

Yes, it is considered a canonicalized compound.

What is the InChIKey of 2-Chloro-4-ethynylpyridine?

The InChIKey is DLEWWBKXDRBGRF-UHFFFAOYSA-N.

Upstream Synthesis Route 1

499193-57-6

945717-09-9

Reference: [1] Patent: US2007/185058, 2007, A1, . Location in patent: Page/Page column 12

Upstream Synthesis Route 2

153034-86-7

945717-09-9

Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 11, p. 5270 - 5290
[2] Chemical Communications, 2013, vol. 49, # 20, p. 2037 - 2039
[3] Patent: WO2017/117708, 2017, A1,

Downstream Synthesis Route 1

945717-09-9
39895-55-1

945717-08-8

Reference: [1]Current Patent Assignee: ROCHE HOLDING AG - US2007/185058, 2007, A1
Location in patent: Page/Page column 12
[2]Current Patent Assignee: ROCHE HOLDING AG - WO2007/90752, 2007, A1
Location in patent: Page/Page column 30

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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