6-Oxo-1,4,5,6-tetrahydropyridazin-3-carboxylic acid

C₅H₆N₂O₃CAS 27372-38-9142.11 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Hydrazone Lactam

Properties

Molecular formula: C₅H₆N₂O₃
Molar mass: 142.11 g/mol
Exact mass: 142.0378 Da
logP: -0.66Crippen estimate
Polar surface area: 78.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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

27372-38-9

SMILES

C1CC(=O)NN=C1C(=O)O

InChIKey

VUADWGRLHPTYPI-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H2,(H,7,8)(H,9,10)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 5.90 (br s, 1H), 2.75 (t, J = 7.0 Hz, 2H), 2.61 (t, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.9, 172.2, 148.0, 24.8, 21.7.

[M + H]+

[M + H]+ Calcd for C5H7N2O3 143.0451

[M + Na]+

[M + Na]+ Calcd for C5H6N2NaO3 165.0271

[M − H]−

[M − H]− Calcd for C5H5N2O3 141.0306

Elemental analysis

Anal. Calcd for C5H6N2O3: C, 42.26; H, 4.26; N, 19.71.

Weigh it out

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

Names and synonyms

1 name

1,4,5,6-Tetrahydro-6-oxo-3-pyridazinecarboxylic acid

Work with 6-Oxo-1,4,5,6-tetrahydropyridazin-3-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

4,5-Dihydro-6-methyl-3(2H)-pyridazinone5157-08-445 % similar 3-tert-Butyl-4,5-dihydro-1H-pyrazol-5-one29211-68-534 % similar 3-Methyl-2-pyrazolin-5-one108-26-933 % similar Succinimide123-56-833 % similar 3-Propyl-1,4-dihydropyrazol-5-one29211-70-933 % similar 5-Amino-2,4-dihydro-3H-pyrazol-3-one6126-22-333 % similar Oxalic acid144-62-732 % similar 2-Azetidinone930-21-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Dimethyl-4-nitroisoxazole1123-49-5 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione2565-47-1 Ethyl cyanohydroxyiminoacetate3849-21-6 5-(Hydroxymethyl)uracil4433-40-3 4,6-Dihydroxy-5-methoxypyrimidine5193-84-0 5-Methoxyuracil6623-81-0

Elsewhere

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