4,6-Dichloropyrimidine-5-carboxylic acid

C₅H₂Cl₂N₂O₂CAS 87600-98-4192.98 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₅H₂Cl₂N₂O₂
Molar mass: 192.98 g/mol
Exact mass: 191.9493 Da
logP: 1.48Crippen estimate
Polar surface area: 63.1 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

87600-98-4

SMILES

C1=NC(=C(C(=N1)Cl)C(=O)O)Cl

InChIKey

KGBLYFGHJNGQBK-UHFFFAOYSA-N

InChI

InChI=1S/C5H2Cl2N2O2/c6-3-2(5(10)11)4(7)9-1-8-3/h1H,(H,10,11)

Weigh it out

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

Work with 4,6-Dichloropyrimidine-5-carboxylic 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

2,4-Dichloronicotinic acid262423-77-859 % similar 2-Chloro-4-fluoropyridine-3-carboxylic acid929022-76-456 % similar 4,6-Dimethylpyrimidine-5-carboxylic acid157335-93-853 % similar 2,3,5-Trichloropyridine-4-carboxylic acid406676-18-453 % similar 3-Chloro-2-pyrazine-carboxylic acid27398-39-652 % similar 4-Chloro-7H-pyrrolo[2,3-D]pyrimidine-6-carboxylic acid1016241-80-751 % similar 4-Chloro-7H-pyrrolo(2,3-d)pyrimidine-5-carboxylic acid186519-92-651 % similar 6-Chloro-4-pyrimidinecarboxylic acid37131-91-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,6-Dichloro-3-pyridazinecarboxylic acid1040246-87-4 2,6-Dichloro-3-nitropyridine16013-85-7 2,5-Dichloro-3-nitropyridine21427-62-3 2,3-Dichloro-5-nitropyridine22353-40-8 2,4-Dichloro-5-nitropyridine4487-56-3 3,6-Dichloropyridazine-4-carboxylic acid51149-08-7 2,4-Dichloro-3-nitropyridine5975-12-2 3,5-Dichloro-2-nitropyridine610278-88-1

Elsewhere

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