Indoline-3-carboxylic Acid - CAS 39891-70-8

Catalog:	BB024188
Product Name:	Indoline-3-carboxylic Acid
CAS:	39891-70-8
Synonyms:	2,3-dihydro-1H-indole-3-carboxylic acid; 2,3-dihydro-1H-indole-3-carboxylic acid

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Computed Properties

IUPAC Name:	2,3-dihydro-1H-indole-3-carboxylic acid
Description:	Indoline-3-carboxylic Acid (CAS# 39891-70-8) is a useful research chemical.
Molecular Weight:	163.17
Molecular Formula:	C9H9NO2
Canonical SMILES:	C1C(C2=CC=CC=C2N1)C(=O)O
InChI:	InChI=1S/C9H9NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-4,7,10H,5H2,(H,11,12)
InChI Key:	RXHBTEVUVWXEBO-UHFFFAOYSA-N
Boiling Point:	346.9 °C at 760 mmHg
Density:	1.286 g/cm³
Appearance:	Yellow to red solid
LogP:	1.41830

Publication Number	Title	Priority Date
WO-2021000935-A1	Hpk1 inhibitors and uses thereof	20190704
EP-3818053-A1	Fused ring compound having urea structure	20180705
WO-2019100735-A1	Fused tricyclic compounds and uses thereof in medicine	20171122
EP-3694856-A1	Fused tricyclic compounds and uses thereof in medicine	20171122
WO-2018219356-A1	Fused tricyclic compounds and uses thereof in medicine	20170601

PMID	Publication Date	Title	Journal
21108254	20101227	Indoline-3-carboxylic acid derived organocatalysts for the anti-Mannich reaction	Chemistry (Weinheim an der Bergstrasse, Germany)

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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:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.063328530
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	163.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	49.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2