2-Methyl-1H-pyrrole-3-carboxylic acid - CAS 37102-48-0

Catalog:	BB023191
Product Name:	2-Methyl-1H-pyrrole-3-carboxylic acid
CAS:	37102-48-0
Synonyms:	2-methyl-1H-pyrrole-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	2-methyl-1H-pyrrole-3-carboxylic acid
Description:	2-Methyl-1H-pyrrole-3-carboxylic acid (CAS# 37102-48-0) is also patented as a plant-growth regulator.
Molecular Weight:	125.13
Molecular Formula:	C6H7NO2
Canonical SMILES:	CC1=C(C=CN1)C(=O)O
InChI:	InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)
InChI Key:	YBJBJOLFTYIFKP-UHFFFAOYSA-N
Boiling Point:	322.4 °C at 760 mmHg
Density:	1.295 g/cm³
MDL:	MFCD01625949
LogP:	1.02130

Publication Number	Title	Priority Date
EP-3700911-A1	Novel macrocyclic derivatives, process for preparing same and pharmaceutical compositions containing same	20171025
CA-3063632-A1	Benzofurane and benzothiophene derivatives as pge2 receptor modulators	20170518
US-2021115031-A1	Benzofurane and benzothiophene derivatives as pge2 receptor modulators	20170518
CA-3038280-A1	Heteroaryl derivatives as sepiapterin reductase inhibitors	20150930
EP-3356345-A1	Heteroaryl derivatives as sepiapterin reductase inhibitors	20150930

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Related Functional Groups

Pyrroles

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[78540-03-1]
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[168102-05-4]
Ethyl 3-Fluoropyrrole-2-carboxylate
[433267-55-1]
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[2973-17-3]
N-Allylmaleimide
[5449-87-6]
1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	124
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:	2
Isotope Atom Count:	0
Monoisotopic Mass:	125.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6