3-Methyl-isonicotinic acid

C7H7NO2CAS 4021-12-9137.14 g/mol

Open in Covalent MOL file
NOOH
Carboxylic acid

Properties

Molecular formula
C7H7NO2
Molar mass
137.14 g/mol
Exact mass
137.0477 Da
logP
1.09Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
4021-12-9
SMILES
CC1=C(C=CN=C1)C(=O)O
InChIKey
OSMAGAVKVRGYGR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names
  • 3-Methyl-4-pyridinecarboxylic acid

Work with 3-Methyl-isonicotinic 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-Methylnicotinic acid3222-50-280 % similar 4-Methylnicotinic acid hydrochloride94015-05-173 % similar Cinchomeronic acid490-11-967 % similar o-Toluic acid118-90-161 % similar 3-Hydroxy-4-pyridinecarboxylic acid10128-71-961 % similar 3-Bromoisonicotinic acid13959-02-959 % similar 3-Fluoropyridine-4-carboxylic acid393-53-359 % similar 3-Aminoisonicotinic acid7579-20-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Anthranilic acid118-92-3 Benzodioxol-5-amine14268-66-7 4-Aminobenzoic acid150-13-0 3-Acetoxypyridine17747-43-2 5-Methoxypicolinaldehyde22187-96-8 Methyl picolinate2459-07-6 Methyl isonicotinate2459-09-8 4-Pyridineacetic acid28356-58-3

Elsewhere

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