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CAS 52323-99-6 1-broMo-4,4-diMethyl-2-pentyne molecular structure lightbox
CAS RN: 52323-99-6

1-broMo-4,4-diMethyl-2-pentyne

  • Product code: SSC-159428
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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 52323-99-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

52323-99-6 / 1-bromo-4,4-dimethylpent-2-yne

Standard CAS: 52323-99-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52323-99-6
Multi CAS
No
Molecular Formula
C7H11BR
Molecular Weight
175.070000
Exact Mass
174.004410
InChI
InChI=1S/C7H11Br/c1-7(2,3)5-4-6-8/h6H2,1-3H3
InChIKey
JITGHFUVPLJRBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
1
Molar refractivity
41.03
TPSA
0.0000

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.9
Consensus LogP
2.49
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.06

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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