Methyl 1H-pyrrole-3-carboxylate - CAS 2703-17-5

Catalog:	BB019445
Product Name:	Methyl 1H-pyrrole-3-carboxylate
CAS:	2703-17-5
Synonyms:	methyl 1H-pyrrole-3-carboxylate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 1H-pyrrole-3-carboxylate
Description:	Methyl 1H-pyrrole-3-carboxylate (CAS# 2703-17-5) is a useful research chemical.
Molecular Weight:	125.13
Molecular Formula:	C6H7NO2
Canonical SMILES:	COC(=O)C1=CNC=C1
InChI:	InChI=1S/C6H7NO2/c1-9-6(8)5-2-3-7-4-5/h2-4,7H,1H3
InChI Key:	WLBNVSIQCFHAQB-UHFFFAOYSA-N
Boiling Point:	284.151 °C at 760 mmHg
Melting Point:	85-89 °C
Purity:	95 %
Density:	1.184 g/cm³
Appearance:	White to tan solid
MDL:	MFCD00967074
LogP:	0.80130

Publication Number	Title	Priority Date
WO-2021201120-A1	Agent for treating inflammatory bowel disease, and amide compound or salt thereof	20200331
WO-2021201126-A1	Amide compound or salt thereof, pharmaceutical composition and histone deacetylase inhibitor	20200331
US-2021292301-A1	Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors	20200213
WO-2021160718-A1	Heteroaromatic carboxamide derivatives as plasma kallikrein inhibitors	20200213
WO-2021155264-A1	Compounds and uses thereof	20200129

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

Pyrroles

[168102-05-4]
Ethyl 3-Fluoropyrrole-2-carboxylate
[1290536-79-6]
1,1-Dimethylethyl N-[(5S,8S,10aR)-8-[[(diphenylmethyl)amino]carbonyl]decahydro-3-(3-methyl-1-oxobutyl)-6-oxopyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
[473401-82-0]
1-(tert-Butyl) 2,5-dimethyl 1H-pyrrole-1,2,5-tricarboxylate
[68471-57-8]
N-Benzyloxycarbonyl-2,3-dihydropyrrole
[73286-71-2]
N-Boc-2,3-dihydro-1H-pyrrole
[30186-41-5]
1-(4-Nitrophenyl)-1H-pyrrole-2-carbaldehyde

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	125.047678466
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	125.047678466
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6