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CAS 1152111-94-8 (3aR,4S,7R,7aS)-rel-octahydro-4,7-Epoxy-1H-isoindole (Relative struc) molecular structure lightbox
CAS RN: 1152111-94-8

(3aR,4S,7R,7aS)-rel-octahydro-4,7-Epoxy-1H-isoindole (Relative struc)

  • Product code: SSC-014901
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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 1152111-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1152111-94-8 / (3aS,4R,7S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole

10-oxa-4-azatricyclo[5.2.1.0,2,6]decane | 10-Oxa-4-azatricyclo(5.2.1.0,2,6)decane | RefChem:437064

Standard CAS: 1152111-94-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1152111-94-8
Multi CAS
Yes
Molecular Formula
C8H13NO
Molecular Weight
139.190000
Exact Mass
139.099714
SMILES
C1C[C@H]2[C@H]3CNC[C@H]3[C@@H]1O2
InChI
InChI=1S/C8H13NO/c1-2-8-6-4-9-3-5(6)7(1)10-8/h5-9H,1-4H2/t5-,6+,7-,8+
InChIKey
GPLRZNABQAUBOS-KVFPUHGPSA-N
Synonyms
10-oxa-4-azatricyclo[5.2.1.0,2,6]decane 10-Oxa-4-azatricyclo(5.2.1.0,2,6)decane RefChem:437064 837-937-7 10-Oxa-4-azatricyclo[5.2.1.02,6]decane

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.74
TPSA
21.26

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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