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CAS 99337-98-1 2-(TRANS-4-HYDROXYCYCLOHEXYL)-1H-ISOINDOLE-1,3(2H)-DIONE molecular structure lightbox
CAS RN: 99337-98-1

2-(TRANS-4-HYDROXYCYCLOHEXYL)-1H-ISOINDOLE-1,3(2H)-DIONE

  • Product code: SSC-213105
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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: 1g
  • 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 99337-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

99337-98-1 / 2-(4-hydroxycyclohexyl)isoindole-1,3-dione

Standard CAS: 99337-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99337-98-1
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
InChI
InChI=1S/C14H15NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-4,9-10,16H,5-8H2
InChIKey
YLHCMDNAKVPTIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.2
TPSA
57.61

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.09

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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