2,3,3a,4,7,7a-Hexahydro-1H-isoindole - CAS 10533-30-9

Catalog:	BB001609
Product Name:	2,3,3a,4,7,7a-Hexahydro-1H-isoindole
CAS:	10533-30-9
Synonyms:	2,3,3a,4,7,7a-hexahydro-1H-isoindole

Technical Data

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Computed Properties

IUPAC Name:	2,3,3a,4,7,7a-hexahydro-1H-isoindole
Description:	2,3,3a,4,7,7a-Hexahydro-1H-isoindole (CAS# 10533-30-9) is a useful research chemical.
Molecular Weight:	123.20
Molecular Formula:	C8H13N
Canonical SMILES:	C1C=CCC2C1CNC2
InChI:	InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2
InChI Key:	HWZHYUCYEYJQTE-UHFFFAOYSA-N
Boiling Point:	182.91 ℃ at 760 mmHg
Purity:	95 %
Density:	0.948 g/cm³
Appearance:	Liquid
MDL:	MFCD12198433
LogP:	1.50080

Publication Number	Title	Priority Date
CA-3074304-A1	Octahydrocyclopenta[c]pyrrole allosteric inhibitors of shp2	20170911
CN-111201223-A	Octahydrocyclopenta [ c ] pyrrole allosteric inhibitors of SHP2	20170911
TW-201912639-A	SHP2 octahydrocyclopenta[C]pyrrole allosteric inhibitor	20170911
US-10435389-B2	Octahydrocyclopenta[c]pyrrole allosteric inhibitors of SHP2	20170911
US-2019077792-A1	Octahydrocyclopenta[c]pyrrole Allosteric Inhibitors of SHP2	20170911

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GHS Hazard Statement:	H227 (50%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	115
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	123.104799419
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	123.104799419
Rotatable Bond Count:	0
Topological Polar Surface Area:	12 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2