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CAS 81216-13-9 1-Octyne, 8-broMo- molecular structure lightbox
CAS RN: 81216-13-9

1-Octyne, 8-broMo-

Product Availability

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6 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250520 100mg In stock Inquiry
Batchno.20260331 1g In stock Inquiry
Batchno.20251225 250mg In stock Inquiry
Batchno.20260511 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260420 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250827 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-189747
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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 81216-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

81216-13-9 / 8-bromooct-1-yne

Standard CAS: 81216-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81216-13-9
Multi CAS
No
Molecular Formula
C8H13BR
Molecular Weight
189.090000
Exact Mass
188.020060
InChI
InChI=1S/C8H13Br/c1-2-3-4-5-6-7-8-9/h1H,3-8H2
InChIKey
XUGGUUBNZPZPHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
5
Molar refractivity
45.71
TPSA
0.0000

LogP / Solubility

WLOGP
2.97
MLOGP
2.61
XLogP3
3.4
Consensus LogP
2.99
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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