4,6-Pyrimidine dicarboxylic acid

C₆H₄N₂O₄CAS 16490-02-1168.11 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₄N₂O₄
Molar mass: 168.11 g/mol
Exact mass: 168.0171 Da
logP: -0.13Crippen estimate
Polar surface area: 100.4 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

16490-02-1

SMILES

C1=C(N=CN=C1C(=O)O)C(=O)O

InChIKey

XIEOKRXVAACBHI-UHFFFAOYSA-N

InChI

InChI=1S/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)

Weigh it out

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Names and synonyms

1 names

Pyrimidine-4,6-dicarboxylic acid

Work with 4,6-Pyrimidine dicarboxylic 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

6-Hydroxypyrimidine-4-carboxylic acid6299-87-273 % similar 6-Chloro-4-pyrimidinecarboxylic acid37131-91-270 % similar 4-Pyrimidinecarboxylic acid31462-59-657 % similar Lutidinic acid499-80-955 % similar 4-Oxazolecarboxylic acid23012-13-754 % similar 3,6-Pyridazinedicarboxylic acid57266-70-352 % similar 2,5-Pyrazinedicarboxylic acid dihydrate205692-63-352 % similar 4-Aminopicolinic acid100047-36-752 % similar

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

Same formula

1,4-Dinitrobenzene100-25-4 2,4-Dinitrosoresorcinol118-02-5 2,5-Pyrazinedicarboxylic acid122-05-4 4-Nitropicolinic acid13509-19-8 5-Nitronicotinic acid2047-49-6 6-Nitropyridine-2-carboxylic acid26893-68-5 5-Nitropicolinic acid30651-24-2 2-Nitro-4-pyridinecarboxylic acid33225-74-0

Elsewhere

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