CAS 131401-56-4 N,N-DIETHYL-3,6-DIFLUOROPHTHALAMIC ACID molecular structure

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CAS RN: 131401-56-4

N,N-DIETHYL-3,6-DIFLUOROPHTHALAMIC ACID

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Product code: starshine_CAS131401-56-4
Purity/Analytical Methods: >99.0%

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131401-56-4 / 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

Standard CAS: 131401-56-4 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

131401-56-4

Multi CAS

Molecular Formula

C12H13F2NO3

Molecular Weight

257.230000

Exact Mass

257.086350

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)

InChIKey

DYPGXWRGWRATMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.33

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

60.57

TPSA

57.61

LogP / Solubility

WLOGP

2.15

MLOGP

1.89

XLogP3

1.8

Consensus LogP

1.95

Log S (ESOL)

-2.77

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.22

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.59

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.77

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

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 Codes

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