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CAS 32331-81-0 1H-Isoindole-1,3(2H)-dione, 2-(4-hydroxy-2-butyn-1-yl)- molecular structure lightbox
CAS RN: 32331-81-0

1H-Isoindole-1,3(2H)-dione, 2-(4-hydroxy-2-butyn-1-yl)-

  • Product code: SSC-137885
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 32331-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

32331-81-0 / 2-(4-hydroxybut-2-ynyl)isoindole-1,3-dione

Standard CAS: 32331-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
32331-81-0
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
InChI
InChI=1S/C12H9NO3/c14-8-4-3-7-13-11(15)9-5-1-2-6-10(9)12(13)16/h1-2,5-6,14H,7-8H2
InChIKey
IBNBDAYJRGIYEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.67
TPSA
57.61

LogP / Solubility

WLOGP
0.28
MLOGP
0.25
XLogP3
0.7
Consensus LogP
0.41
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-3.84

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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