2-tert-Butyl-2H-1,2,3,4-tetrazole-5-carboxylic acid

C6H10N4O2CAS 1547646-28-5170.17 g/mol

Open in Covalent MOL file
NNNNOOH
Carboxylic acid

Properties

Molecular formula
C6H10N4O2
Molar mass
170.17 g/mol
Exact mass
170.0804 Da
logP
0.13Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
1547646-28-5
SMILES
CC(C)(C)N1N=C(N=N1)C(=O)O
InChIKey
MKXPRLZWGWNEAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N4O2/c1-6(2,3)10-8-4(5(11)12)7-9-10/h1-3H3,(H,11,12)

Weigh it out

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Work with 2-tert-Butyl-2H-1,2,3,4-tetrazole-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

3-tert-Butyl-1-methyl-1H-pyrazole-5-carboxylic acid175277-11-935 % similar 5-Methylpyrimidine-2-carboxylic acid99420-75-434 % similar Pyrimidine-2-carboxylic acid31519-62-733 % similar 1H-Pyrazole-4-carboxylicacid,1,3-dimethyl-(9ci)78703-53-433 % similar 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-032 % similar 3,6-Pyridazinedicarboxylic acid57266-70-331 % similar 5-Bromopyrimidine-2-carboxylic acid37131-87-631 % similar 1,2,4-Triazole-3-carboxylic acid4928-87-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5,6-Diamino-1,3-dimethyluracil5440-00-6 Ethyl 3,5-diamino-1H-pyrazole-4-carboxylate6825-71-4

Elsewhere

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