Methyl 3-Oxocyclobutanecarboxylate - CAS 695-95-4

Catalog:	BB033881
Product Name:	Methyl 3-Oxocyclobutanecarboxylate
CAS:	695-95-4
Synonyms:	3-oxo-1-cyclobutanecarboxylic acid methyl ester; methyl 3-oxocyclobutane-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-oxocyclobutane-1-carboxylate
Description:	Methyl 3-Oxocyclobutanecarboxylate (CAS# 695-95-4) is used for the preparation of novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders.
Molecular Weight:	128.13
Molecular Formula:	C6H8O3
Canonical SMILES:	COC(=O)C1CC(=O)C1
InChI:	InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
InChI Key:	IHLHSAIBOSSHQV-UHFFFAOYSA-N
Boiling Point:	188 °C at 760 mmHg
Density:	1.219 g/cm³
MDL:	MFCD00604222
LogP:	0.13850

Publication Number	Title	Priority Date
WO-2021203007-A1	Substituted 5-hydroxyindole compounds as modulators of alpha-1 antitrypsin	20200403
WO-2021127561-A1	Isoindolinone and indazole compounds for the degradation of egfr	20191220
WO-2021127586-A1	Protein tyrosine phosphatase degraders and methods of use thereof	20191220
WO-2021098817-A1	Dioxopiperazine derivative, preparation method therefore and pharmaceutical use thereof	20191121
WO-2021071843-A1	Muscarinic acetylcholine m1 receptor antagonists	20191007

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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:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.047344113
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.047344113
Rotatable Bond Count:	2
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5