CAS
944709-54-0 Purity
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944709-54-0 Purity
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4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid methyl ester
CAS
944709-69-7
Catalog Number
ACM944709697
Category
Other Products
Molecular Weight
211.607
Molecular Formula
C8H6ClN3O2
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Specification
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
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
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 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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