1,5-Pentanedioic Acid Monobenzyl Ester - CAS 54322-10-0

Catalog:	BB028600
Product Name:	1,5-Pentanedioic Acid Monobenzyl Ester
CAS:	54322-10-0
Synonyms:	5-oxo-5-phenylmethoxypentanoic acid; 5-oxo-5-phenylmethoxypentanoic acid

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Computed Properties

IUPAC Name:	5-oxo-5-phenylmethoxypentanoic acid
Description:	1,5-Pentanedioic Acid Monobenzyl Ester (CAS# 54322-10-0) is a useful reagent for organic synthesis.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)CCCC(=O)O
InChI:	InChI=1S/C12H14O4/c13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChI Key:	WRSDJJXJDSEUSQ-UHFFFAOYSA-N
LogP:	1.62220

Publication Number	Title	Priority Date
WO-2021183913-A1	Fentanyl haptens, fentanyl hapten conjugates, and methods for making and using	20200313
WO-2021156792-A1	Targeted plasma protein degradation	20200207
WO-2021153687-A1	Nucleic acid complex and pharmaceutical composition containing same	20200130
WO-2021150792-A1	Novel compounds and composition for targeted therapy of kidney-associated cancers	20200121
WO-2021072330-A1	Galnac-tgfbr1 inhibitor conjugates for the treatment of liver diseases	20191009

PMID	Publication Date	Title	Journal
21202925	20080619	Cytenamide-butyric acid (1/1)	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Carbonyl Compounds

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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, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	7
Topological Polar Surface Area:	63.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8