Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C₉H₈N₂O₂CAS 808137-94-2176.18 g/mol

Open in Covalent MOL file

Ester

Properties

Molecular formula: C₉H₈N₂O₂
Molar mass: 176.18 g/mol
Exact mass: 176.0586 Da
logP: 1.35Crippen estimate
Polar surface area: 55.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

808137-94-2

SMILES

COC(=O)C1=CNC2=C1C=CC=N2

InChIKey

XYRUNIAHPKBUJT-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N2O2/c1-13-9(12)7-5-11-8-6(7)3-2-4-10-8/h2-5H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

1 names

1H-Pyrrolo[2,3-B]pyridine-3-carboxylic acid, methyl ester

Work with Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

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

1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-363 % similar 1-(1H-Pyrrolo(2,3-b)pyridin-3-yl)ethan-1-one83393-46-863 % similar Methyl indole-3-carboxylate942-24-560 % similar 2,3-Dimethyl 2,3-pyridinedicarboxylate605-38-955 % similar Methyl 2-methylnicotinate65719-09-754 % similar Methyl 2-aminopyridine-3-carboxylate14667-47-152 % similar Methyl 2-chloronicotinate40134-18-752 % similar 2-Fluoronicotinic acid methyl ester446-26-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methyl-1H-indazole-3-carboxylic acid1201-24-7 Methyl 7-azaindole-6-carboxylate1256825-86-1 Methyl imidazo(1,2-a)pyridine-6-carboxylate136117-69-6 5-Amino-1H-indole-2-carboxylic acid152213-40-6 Methyl 1H-indazole-6-carboxylate170487-40-8 Imidazo[1,2-a]pyridine-3-acetic acid17745-04-9 4-(1H)Indazole carboxylic acid methyl ester192945-49-6 Pemoline2152-34-3

Elsewhere

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