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CAS 17783-46-9 3-Benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione molecular structure lightbox
CAS RN: 17783-46-9

3-Benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

  • Product code: SSC-077726
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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 17783-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

17783-46-9 / 3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

Standard CAS: 17783-46-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17783-46-9
Multi CAS
No
Molecular Formula
C14H16N2O2
Molecular Weight
244.290000
Exact Mass
244.121178
SMILES
CN1C2CCC1C(=O)N(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H16N2O2/c1-15-11-7-8-12(15)14(18)16(13(11)17)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKey
LAEFEQWBXJQNGP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
66.57
TPSA
40.62

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.4
Consensus LogP
1.11
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.49

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
4.5

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