N,N-Diethyl-3,6-difluorophthalamic acid - CAS 131401-56-4

Catalog:	BB007313
Product Name:	N,N-Diethyl-3,6-difluorophthalamic acid
CAS:	131401-56-4
Synonyms:	2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
Description:	N,N-Diethyl-3,6-difluorophthalamic acid (CAS# 131401-56-4 ) is a useful research chemical.
Molecular Weight:	257.23
Molecular Formula:	C12H13F2NO3
Canonical SMILES:	CCN(CC)C(=O)C1=C(C=CC(=C1C(=O)O)F)F
InChI:	InChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChI Key:	DYPGXWRGWRATMM-UHFFFAOYSA-N
Boiling Point:	417 ℃ at 760 mmHg
Melting Point:	163-165 ℃(lit.)
Purity:	95 %
Density:	1.294 g/cm³
MDL:	MFCD00134474
LogP:	2.14500

Publication Number	Title	Priority Date
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
US-2015239931-A1	Inhibitors of protein tyrosine phosphatases	20121004
US-9340574-B2	Inhibitors of protein tyrosine phosphatases	20121004
WO-2014055768-A1	Inhibitors of protein tyrosine phosphatases	20121004
US-10072043-B2	Inhibitors of protein tyrosine phosphatases	20090408

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Related Functional Groups

Carbonyl Compounds

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[17746-05-3]
Undecanoyl chloride
[959574-98-2]
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[351-28-0]
3'-Fluoroacetanilide

Other Pyrimidines

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[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
[1192570-20-9]
2-Morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethanamine
[113583-35-0]
4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
[672-45-7]
6-(Trifluoromethyl)uracil
[1011349-32-8]
6-Amino-1-isopropyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

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:	320
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	257.08634960
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	257.08634960
Rotatable Bond Count:	4
Topological Polar Surface Area:	57.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8