CAS
933743-55-6 Purity
96%
933743-55-6 Purity
96%
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5-Bromo-4-methyl-2-pyrimidinecarboxylic acid
CAS
933745-86-9
Catalog Number
ACM933745869
Category
Other Products
Molecular Weight
217.020100 [g/mol]
Molecular Formula
C6H5BrN2O2
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Specification
Synonyms
SCHEMBL2038871, DB-079542, 5-bromo-4-methyl-2-Pyrimidinecarboxylic acid, 933745-86-9
IUPAC Name
5-bromo-4-methylpyrimidine-2-carboxylic acid
Canonical SMILES
CC1=NC(=NC=C1Br)C(=O)O
InChI Key
YANXNZGTQDRSSC-UHFFFAOYSA-N
Boiling Point
418.1±37.0 °C (760 mmHg)
Density
1.795±0.06 g/cm³ (20 °C, 760 mmHg)
Exact Mass
215.95300
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C6H5BrN2O2.
What is the molecular weight of the compound?
The molecular weight of the compound is 217.02 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 5-bromo-4-methylpyrimidine-2-carboxylic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C6H5BrN2O2/c1-3-4(7)2-8-5(9-3)6(10)11/h2H,1H3,(H,10,11).
What is the InChIKey of the compound?
The InChIKey of the compound is YANXNZGTQDRSSC-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES of the compound is CC1=NC(=NC=C1Br)C(=O)O.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 1.2.
What is the hydrogen bond donor count of the compound?
The hydrogen bond donor count of the compound is 1.
What is the hydrogen bond acceptor count of the compound?
The hydrogen bond acceptor count of the compound is 4.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 63.1 ?2.
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