chempirical

5-Pyrimidinecarboxylic acid

C5H4N2O2CAS 4595-61-3124.10 g/mol

Open in Covalent MOL file
OHONN
Carboxylic acid

Properties

Molecular formula
C5H4N2O2
Molar mass
124.10 g/mol
Exact mass
124.0273 Da
Melting point
268–270 °C
logP
0.17Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4595-61-3
SMILES
O=C(O)c1cncnc1
InChIKey
IIVUJUOJERNGQX-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 5-Carboxypyrimidine
  • Pyrimidine-5-carboxylic acid

Work with 5-Pyrimidinecarboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dinicotinic acid499-81-070 % similar Niacin59-67-659 % similar 2-Chloropyrimidine-5-carboxylic acid374068-01-658 % similar 5-Bromonicotinic acid20826-04-457 % similar 5-Hydroxynicotinic acid27828-71-357 % similar Isonicotinic acid55-22-156 % similar Pyrazole-4-carboxylic acid37718-11-956 % similar 2-Methylpyrimidine-5-carboxylic acid5194-32-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitropyridine1122-61-8 Pyridazine-3-carboxylic acid2164-61-6 3-Nitropyridine2530-26-9 4-Pyrimidinecarboxylic acid31462-59-6 Pyrimidine-2-carboxylic acid31519-62-7 Pyridazine-4-carboxylic Acid50681-25-9 Pyrazinoic acid98-97-5

Elsewhere

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