Metabolite N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Name

N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 571.96
Monoisotopic: 571.1456531

Chemical Formula

C₂₅H₃₀ClNO₁₂

InChI Key

ZNAKQHOIMXRGQE-UHFFFAOYSA-N

InChI

InChI=1S/C25H30ClNO12/c1-9-12(26)6-10(37-25-22(34)20(32)21(33)24(36)39-25)7-14(9)27-13-5-3-2-4-11(13)23(35)38-16-8-15(28)17(29)19(31)18(16)30/h2-7,15-22,24-25,27-34,36H,8H2,1H3

IUPAC Name

2,3,4,5-tetrahydroxycyclohexyl 2-({3-chloro-2-methyl-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoate

SMILES

CC1=C(Cl)C=C(OC2OC(O)C(O)C(O)C2O)C=C1NC1=CC=CC=C1C(=O)OC1CC(O)C(O)C(O)C1O

Reactions

Tolfenamic acid

N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 2
- N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 2
  
  N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zn9-0200490000-83f2eafb20f1fd7c8853
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dj-0910630000-308f65e885765527999b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090520000-23307e1393af42adfa38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0030910000-014506439213b30fc657
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-022a-4700960000-52c7e40682f324939211
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-5471940000-a72ca677717ecd31852a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.28712	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.6827	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.59523	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.89 mg/mL	ALOGPS
logP	0.8	ALOGPS
logP	0.96	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.2	Chemaxon
pKa (Strongest Basic)	-3.2	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	9	Chemaxon
Polar Surface Area	218.63 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	132.02 m³·mol^-1	Chemaxon
Polarizability	55.86 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Structure for N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Collision Cross Sections (CCS)