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CAS 138666-59-8 1,8-Diazabicyclo[5.4.0]-7-undecene Hydrogen Tribromide molecular structure lightbox
CAS RN: 138666-59-8

1,8-Diazabicyclo[5.4.0]-7-undecene Hydrogen Tribromide

Product Availability

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 1g In stock Inquiry
Batchno.20251206 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-048639
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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: >98%
  • 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 138666-59-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Shanghai Inquiry

138666-59-8 / molecular bromine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;hydrobromide

Standard CAS: 138666-59-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138666-59-8
Multi CAS
No
Molecular Formula
C9H17Br3N2
Molecular Weight
392.960000
Exact Mass
391.892140
SMILES
C1CCC2=NCCCN2CC1.Br.BrBr
InChI
InChI=1S/C9H16N2.Br2.BrH/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2;/h1-8H2;;1H
InChIKey
QRUHFOGNKQZFMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.89
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.14
TPSA
15.6

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
3.93
Consensus LogP
3.78
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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