CAS 14463-79-7 2-METHYL-2-PHTHALIMIDO PROPANOIC ACID molecular structure

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CAS RN: 14463-79-7

2-METHYL-2-PHTHALIMIDO PROPANOIC ACID

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Product code: starshine_CAS14463-79-7
Purity/Analytical Methods: >99.0%

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14463-79-7 / 2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoic acid

Standard CAS: 14463-79-7 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

14463-79-7

Multi CAS

Molecular Formula

C12H11NO4

Molecular Weight

233.220000

Exact Mass

233.068808

SMILES

CC(C)(C(=O)O)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO4/c1-12(2,11(16)17)13-9(14)7-5-3-4-6-8(7)10(13)15/h3-6H,1-2H3,(H,16,17)

InChIKey

FPOSIYHINNEBSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.25

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

58.66

TPSA

74.68

LogP / Solubility

WLOGP

1.15

MLOGP

1.01

XLogP3

1.5

Consensus LogP

1.22

Log S (ESOL)

-2.14

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.3

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.37

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.33

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

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