Bicyclo[1.1.1]pentane-1-carboxylic Acid - CAS 22287-28-1

Catalog:	BB017508
Product Name:	Bicyclo[1.1.1]pentane-1-carboxylic Acid
CAS:	22287-28-1
Synonyms:	1-bicyclo[1.1.1]pentanecarboxylic acid; bicyclo[1.1.1]pentane-1-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	bicyclo[1.1.1]pentane-1-carboxylic acid
Description:	Bicyclo[1.1.1]pentane-1-carboxylic Acid (CAS# 22287-28-1) is a useful research chemical.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	C1C2CC1(C2)C(=O)O
InChI:	InChI=1S/C6H8O2/c7-5(8)6-1-4(2-6)3-6/h4H,1-3H2,(H,7,8)
InChI Key:	ORCXPYPDHLVQFP-UHFFFAOYSA-N
Boiling Point:	125-127 °C (45 mmHg)
MDL:	MFCD19228106
LogP:	0.87110

Publication Number	Title	Priority Date
CN-111217834-A	Nitroxide derivatives of ROCK kinase inhibitors	20200221
WO-2021168197-A1	Bifunctional degraders of interleukin-1 receptor-associated kinases and therapeutic use thereof	20200219
CN-113121573-A	Purine derivatives and their use in medicine	20191231
WO-2021136461-A1	Purine derivative and medical use thereof	20191231
WO-2021130638-A1	Diacylglycerol kinase modulating compounds	20191224

PMID	Publication Date	Title	Journal
21895013	20111117	Inductive effect: a quantum theory of atoms in molecules perspective	The journal of physical chemistry. A
11890831	20020320	Formation of a 1-bicyclo[1.1.1]pentyl anion and an experimental determination of the acidity and C-H bond dissociation energy of 3-tert-butylbicyclo[1.1.1]pentane	Journal of the American Chemical Society

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GHS Hazard Statement:	H225 (50%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P312, P322, P330, P363, P370+P378, P403+P235, and P501
Signal Word:	Danger

Complexity:	134
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5