3-(1-Pyrrolyl)benzoic Acid - CAS 61471-45-2

Catalog:	BB031122
Product Name:	3-(1-Pyrrolyl)benzoic Acid
CAS:	61471-45-2
Synonyms:	3-(1-pyrrolyl)benzoic acid; 3-pyrrol-1-ylbenzoic acid

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Computed Properties

IUPAC Name:	3-pyrrol-1-ylbenzoic acid
Description:	3-(1-Pyrrolyl)benzoic Acid (CAS# 61471-45-2) is a useful research chemical.
Molecular Weight:	187.19
Molecular Formula:	C11H9NO2
Canonical SMILES:	C1=CN(C=C1)C2=CC=CC(=C2)C(=O)O
InChI:	InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
InChI Key:	PODFNQCZFHLJPH-UHFFFAOYSA-N
Boiling Point:	376.6 °C at 760 mmHg
Density:	1.18 g/cm³
Appearance:	Solid
LogP:	2.17550

Publication Number	Title	Priority Date
WO-2021100699-A1	Black particles, black coating material, coating film, and black matrix for color filters	20191118
EP-3319961-A1	N-hydroxyformamide compounds and compositions comprising them for use as bmp1, tll1 and/or tll2 inhibitors	20150709
JP-2018525353-A	N-hydroxyformamide compounds and compositions comprising them for use as inhibitors of BMP1, TLL1 and / or TLL2	20150709
TW-201716390-A	Compounds, compositions and methods	20150709
US-2018362485-A1	N-HYDROXYFORMAMIDE COMPOUNDS AND COMPOSITIONS COMPRISING THEM FOR USE AS BMP l, TLL1 AND/OR TLL2 INHIBITORS	20150709

PMID	Publication Date	Title	Journal
19053778	20081225	Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41	Journal of medicinal chemistry
18226912	20080315	Molecular modeling studies of N-substituted pyrrole derivatives--potential HIV-1 gp41 inhibitors	Bioorganic & medicinal chemistry

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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:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.063328530
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.063328530
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6