Indole-2-carboxylic acid - CAS 1477-50-5

Name: Indole-2-carboxylic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB010233
Product Name:	Indole-2-carboxylic acid
CAS:	1477-50-5
Synonyms:	2-Carboxyindole; 2-Indolylformic Acid; NSC 16598; 2-Indolecarboxylic acid; 1H-Indolecarboxylic acid

Technical Data

IUPAC Name:	1H-indole-2-carboxylic acid
Description:	Indole-2-carboxylic acid, a strong inhibitor of lipid peroxidation, specifically and competitively inhibits the potentiation by glycine of NMDA-gated current.
Molecular Weight:	161.16
Molecular Formula:	C9H7NO2
Canonical SMILES:	C1=CC=C2C(=C1)C=C(N2)C(=O)O
InChI:	InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChI Key:	HCUARRIEZVDMPT-UHFFFAOYSA-N
Boiling Point:	419.6±18.0°C at 760 mmHg
Melting Point:	202-206°C
Purity:	≥95%
Density:	1.408 g/cm³
Solubility:	Soluble in DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
Appearance:	White to Yellow Solid
Storage:	Store at 2-8°C
MDL:	MFCD00005611
LogP:	1.86610

GHS Hazard Statement:	H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
22827284	20120817	Palladium-catalyzed annulation of allenes with indole-2-carboxylic acid derivatives: synthesis of indolo[2,3-c]pyrane-1-ones via Ar-I reactivity or C-H functionalization	The Journal of organic chemistry
22804752	20120803	Protonated carbonic acid and reactive intermediates in the acidic decarboxylation of indolecarboxylic acids	The Journal of organic chemistry
22234639	20120214	Photophysics of indole-2-carboxylic acid in an aqueous environment studied by fluorescence spectroscopy in combination with ab initio calculations	Physical chemistry chemical physics : PCCP
21809884	20110926	CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions	Journal of chemical information and modeling

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	161.047678466
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	161.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3