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CAS 50727-07-6 5-tert-butylisoindoline-1,3-dione molecular structure lightbox
CAS RN: 50727-07-6

5-tert-butylisoindoline-1,3-dione

  • Product code: SSC-157424
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 50727-07-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry

50727-07-6 / 5-tert-butylisoindole-1,3-dione

Standard CAS: 50727-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50727-07-6
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c1-12(2,3)7-4-5-8-9(6-7)11(15)13-10(8)14/h4-6H,1-3H3,(H,13,14,15)
InChIKey
MQAXXSNRKXXVON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.94
TPSA
46.17

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
2.8
Consensus LogP
2.1
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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