4-Methoxy-3,3-dimethyl-4-oxobutanoic Acid - CAS 32980-26-0

Catalog:	BB021505
Product Name:	4-Methoxy-3,3-dimethyl-4-oxobutanoic Acid
CAS:	32980-26-0
Synonyms:	4-methoxy-3,3-dimethyl-4-oxobutanoic acid; 4-methoxy-3,3-dimethyl-4-oxobutanoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-methoxy-3,3-dimethyl-4-oxobutanoic acid
Description:	Used in the preparation of peptide amide as renin inhibitors.
Molecular Weight:	160.17
Molecular Formula:	C7H12O4
Canonical SMILES:	CC(C)(CC(=O)O)C(=O)OC
InChI:	InChI=1S/C7H12O4/c1-7(2,4-5(8)9)6(10)11-3/h4H2,1-3H3,(H,8,9)
InChI Key:	NENLLFGJFVVZEU-UHFFFAOYSA-N
Boiling Point:	256 °C
Density:	1.126 g/cm³
LogP:	0.66030

Publication Number	Title	Priority Date
WO-2021018237-A1	Dihydropyrimidine derivatives and uses thereof in the treatment of hbv infection or of hbv-induced diseases	20190731
JP-2020128368-A	Medicine containing an azole-substituted pyridine compound as an active ingredient	20190208
WO-2020003119-A1	Compounds and methods for treatment of hedgehog pathway associated conditions	20180625
AU-2019294083-A1	Compounds and methods for treatment of hedgehog pathway associated conditions	20180625
EP-3810573-A1	Compounds and methods for treatment of hedgehog pathway associated conditions	20180625

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[87-88-7]
Chloranilic acid
[1383427-98-2]
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[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.07355886
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	160.07355886
Rotatable Bond Count:	4
Topological Polar Surface Area:	63.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5