5-Bromo-4-methyl-2-pyrimidinecarboxylic acid

CAS
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CAS
933745-86-9
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Purity
96%
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Catalog Number

ACM933745869

Product Name

5-Bromo-4-methyl-2-pyrimidinecarboxylic acid

CAS

933745-86-9

Category

Heterocyclic Organic Compound

Synonyms

SCHEMBL2038871, DB-079542, 5-bromo-4-methyl-2-Pyrimidinecarboxylic acid, 933745-86-9

IUPAC Name

5-bromo-4-methylpyrimidine-2-carboxylic acid

Molecular Weight

217.020100 [g/mol]

Molecular Formula

C₆H₅BrN₂O₂

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

MSDS

COA

Spec Sheet

Download Spec Sheet

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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