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CAS 184906-29-4 5-Methoxy-3,3-diMethylisoindolin-1-one molecular structure lightbox
CAS RN: 184906-29-4

5-Methoxy-3,3-diMethylisoindolin-1-one

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3 package records0 with current stock1 grade group
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Batchno.20250510 100mg Out of stock Inquiry
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  • Product code: starshine_CAS184906-29-4
  • Purity/Analytical Methods: >99.0%
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184906-29-4 / 5-methoxy-3,3-dimethyl-2H-isoindol-1-one

Standard CAS: 184906-29-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
184906-29-4
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC1(C2=C(C=CC(=C2)OC)C(=O)N1)C
InChI
InChI=1S/C11H13NO2/c1-11(2)9-6-7(14-3)4-5-8(9)10(13)12-11/h4-6H,1-3H3,(H,12,13)
InChIKey
ZLMBGBZUFNKJRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.49
TPSA
38.33

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.3
Consensus LogP
1.48
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
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

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