4-(Aminomethyl)pyrrolidin-2-one - CAS 676627-00-2

Catalog:	BB033367
Product Name:	4-(Aminomethyl)pyrrolidin-2-one
CAS:	676627-00-2
Synonyms:	4-(aminomethyl)-2-pyrrolidinone; 4-(aminomethyl)pyrrolidin-2-one

Technical Data

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Computed Properties

IUPAC Name:	4-(aminomethyl)pyrrolidin-2-one
Description:	4-Aminomethylpyrrolidin-2-one was used in the preparation of aminopyri(mi)dinecarboxamide CB2 modulator to be used in combination with PDE4 inhibitors for treating pain, immune, inflammatory and rheumatic diseases.
Molecular Weight:	114.15
Molecular Formula:	C5H10N2O
Canonical SMILES:	C1C(CNC1=O)CN
InChI:	InChI=1S/C5H10N2O/c6-2-4-1-5(8)7-3-4/h4H,1-3,6H2,(H,7,8)
InChI Key:	TXFBWVRKVAEOPA-UHFFFAOYSA-N
Boiling Point:	313.9 ℃ at 760 mmHg
Density:	1.076 g/cm³
LogP:	0.05740

Publication Number	Title	Priority Date
WO-2021158840-A1	Macrocyclic pad4 inhibitors useful as immunosuppressant	20200206
US-2021009576-A1	Compounds	20180124
AU-2016293444-A1	Substituted tricyclics and method of use	20150716
AU-2016293444-B2	Substituted tricyclics and method of use	20150716
EP-3322697-A1	Substituted tricyclics and method of use	20150716

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.079312947
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	114.079312947
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.4