CAS
99549-42-5 Purity
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99549-42-5 Purity
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4H-Imidazole-4-carboxylic acid methyl ester
CAS
99560-58-4
Catalog Number
ACM99560584
Category
Other Products
Molecular Weight
126.113340 [g/mol]
Molecular Formula
C5H6N2O2
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Specification
Synonyms
4h-imidazole-4-carboxylic acid methyl ester, KB-192268, 99560-58-4
IUPAC Name
methyl 4H-imidazole-4-carboxylate
Canonical SMILES
COC(=O)C1C=NC=N1
InChI Key
AIHAVWBQYOUBRZ-UHFFFAOYSA-N
Boiling Point
190.635ºC at 760 mmHg
Flash Point
88.442ºC
Density
1.306g/cm³
Exact Mass
126.04300
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula is C5H6N2O2.
What is the molecular weight of the compound?
The molecular weight is 126.11 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is methyl 4H-imidazole-4-carboxylate.
What is the InChI of the compound?
The InChI is InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-4H,1H3.
What is the InChIKey of the compound?
The InChIKey is AIHAVWBQYOUBRZ-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is COC(=O)C1C=NC=N1.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is -0.4.
How many hydrogen bond donor atoms are there in the compound?
There are 0 hydrogen bond donor atoms.
How many hydrogen bond acceptor atoms are there in the compound?
There are 3 hydrogen bond acceptor atoms.
How many rotatable bonds are there in the compound?
There are 2 rotatable bonds.
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