1-Methyl-1H-pyrrole-2-acetic acid

C₇H₉NO₂CAS 21898-59-9139.15 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₇H₉NO₂
Molar mass: 139.15 g/mol
Exact mass: 139.0633 Da
Melting point: 113 °C
logP: 0.65Crippen estimate
Polar surface area: 42.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

21898-59-9

SMILES

Cn1cccc1CC(=O)O

InChIKey

SYYOUHJJSOLSJD-UHFFFAOYSA-N

InChI

InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

7 names

1H-Pyrrole-2-acetic acid, 1-methyl-
Pyrrole-2-acetic acid, 1-methyl-
1-Methyl-2-pyrroleacetic acid
N-Methylpyrrole-2-acetic acid
(1-Methylpyrrol-2-yl)acetic acid
(1-Methyl-1H-pyrrol-2-yl)acetic acid
2-(1-Methyl-1H-pyrrol-2-yl)acetic acid

Work with 1-Methyl-1H-pyrrole-2-acetic 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

Methyl N-methyl-2-pyrrolylacetate51856-79-258 % similar 1-Methyl-3-indoleacetic acid1912-48-749 % similar 1-Methyl-1H-pyrrole-2-carboxylic acid6973-60-047 % similar Imidazo[1,2-a]pyridine-3-acetic acid17745-04-946 % similar 1,2-Benzenediacetic acid7500-53-045 % similar Phenylacetic acid103-82-244 % similar 1,4-Benzenediacetic acid7325-46-444 % similar 1-Methyl-1H-pyrrole-2-acetonitrile24437-41-043 % similar

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

Same formula

2-Methoxy-3-pyridinemethanol112197-16-7 2,6-Pyridinedimethanol1195-59-1 4-Pyridinemethanol,2-methoxy-(9ci)123148-66-3 (5-Methoxypyridin-2-yl)methanol127978-70-5 Ethyl 1-cyanocyclopropanecarboxylate1558-81-2 5-Amino-2-methoxyphenol1687-53-2 Ammonium benzoate1863-63-4 (1R,5S)-6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione194421-56-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook