4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid methyl ester

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CAS
944709-69-7
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Purity
96%
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Catalog Number

ACM944709697

Product Name

4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid methyl ester

Structure

Structure

CAS

944709-69-7

Category

Heterocyclic Organic Compound

Synonyms

944709-69-7, methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate, 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid methyl ester, CTK6I9576, ZINC30678572, AKOS015949993, AG-B-29048, PB22225, RP09270, AK120332, AB1011728, KB-257088, FT-0684731, C-8266, A844964, methyl 4-chloranyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate, METHYL 4-CHLORO-7H-[2,3-D]PYRROLOPYRIMIDINE-6-CARBOXYLATE, METHYL4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLATE, 7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID, 4-CHLORO-, METHYL ESTER

IUPAC Name

methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Molecular Weight

211.607

Molecular Formula

C8H6ClN3O2

Canonical SMILES

COC(=O)C1=CC2=C(N1)N=CN=C2Cl

InChI Key

XMIPXNXFZLDDPZ-UHFFFAOYSA-N

Exact Mass

211.01500

H-Bond Acceptor

4

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid methyl ester?

The molecular formula is C8H6ClN3O2.

When was the compound created and last modified?

The compound was created on 2009-05-29 and last modified on 2023-12-30.

What is the IUPAC name of the compound?

The IUPAC name is methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

What is the InChI of the compound?

The InChI is InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-6(9)10-3-11-7(4)12-5/h2-3H,1H3,(H,10,11,12).

What is the InChIKey of the compound?

The InChIKey is XMIPXNXFZLDDPZ-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES is COC(=O)C1=CC2=C(N1)N=CN=C2Cl.

What is the molecular weight of the compound?

The molecular weight is 211.60 g/mol.

How many hydrogen bond acceptor count does the compound have?

The compound has 4 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound?

The topological polar surface area is 67.9 Å².

Is the compound canonicalized?

Yes, the compound is canonicalized.

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