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CAS 26749-93-9 2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetic acid molecular structure lightbox
CAS RN: 26749-93-9

2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetic acid

  • Product code: SSC-124896
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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 26749-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

26749-93-9 / 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid

Standard CAS: 26749-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26749-93-9
Multi CAS
No
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CC(=O)O
InChI
InChI=1S/C11H11NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h1-2,5-6,8-9H,3-4H2,(H,13,14)
InChIKey
KXETVEDTUWAYHA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.07
TPSA
74.68

LogP / Solubility

WLOGP
-0.12
MLOGP
-0.1
XLogP3
-0.1
Consensus LogP
-0.11
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-4.16

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
5.5

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