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CAS 130076-29-8 2-BENZYL-3A,4,7,7A-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE molecular structure lightbox
CAS RN: 130076-29-8

2-BENZYL-3A,4,7,7A-TETRAHYDRO-1H-ISOINDOLE-1,3(2H)-DIONE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251125 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
  • Product code: SSC-036803
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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 130076-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

130076-29-8 / 2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Standard CAS: 130076-29-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130076-29-8
Multi CAS
No
Molecular Formula
C15H15NO2
Molecular Weight
241.280000
Exact Mass
241.110279
SMILES
C1C=CCC2C1C(=O)N(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C15H15NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2
InChIKey
KQVNCFJZEZPYOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.35
TPSA
37.38

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
1.9
Consensus LogP
1.98
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.67

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
2.5

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