Methyl 5-Methyl-2-pyrrolecarboxylate - CAS 1194-97-4

Catalog:	BB004513
Product Name:	Methyl 5-Methyl-2-pyrrolecarboxylate
CAS:	1194-97-4
Synonyms:	5-methyl-1H-pyrrole-2-carboxylic acid methyl ester; methyl 5-methyl-1H-pyrrole-2-carboxylate

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Computed Properties

IUPAC Name:	methyl 5-methyl-1H-pyrrole-2-carboxylate
Description:	Methyl 5-Methyl-2-pyrrolecarboxylate (CAS# 1194-97-4) is one of the chemical compounds detected from smoke condensate of 70mm nonfiltered cigarettes.
Molecular Weight:	139.15
Molecular Formula:	C7H9NO2
Canonical SMILES:	CC1=CC=C(N1)C(=O)OC
InChI:	InChI=1S/C7H9NO2/c1-5-3-4-6(8-5)7(9)10-2/h3-4,8H,1-2H3
InChI Key:	CQYALQAMQXUBRO-UHFFFAOYSA-N
Boiling Point:	250.2 °C at 760 mmHg
Density:	1.141 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	1.10970

Publication Number	Title	Priority Date
WO-2019178119-A1	Aminocoumarin compounds and methods of their use	20180312
CN-108299270-B	Preparation method of disubstituted pyrrole compound	20170112
US-2019389843-A1	PYRROLE mTORC INHIBITORS AND USES THEREOF	20161108
WO-2018089493-A1	PYRROLE mTORC INHIBITORS AND USES THEREOF	20161108
WO-2014202580-A1	Spiro-substituted oxindole derivatives having ampk activity	20130620

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GHS Hazard Statement:	H303 (50%): May be harmful if swallowed [Warning Acute toxicity, oral]
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:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	139.063328530
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	139.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3