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CAS 52648-04-1 1-BROMO-6-METHYLHEPTANE molecular structure lightbox
CAS RN: 52648-04-1

1-BROMO-6-METHYLHEPTANE

  • Product code: SSC-159755
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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 52648-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

52648-04-1 / 1-bromo-6-methylheptane

Standard CAS: 52648-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52648-04-1
Multi CAS
Yes
Molecular Formula
C8H17BR
Molecular Weight
193.120000
Exact Mass
192.051360
InChI
InChI=1S/C8H17Br/c1-8(2)6-4-3-5-7-9/h8H,3-7H2,1-2H3
InChIKey
BFYPQDKZLOZOLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
Molar refractivity
47.1
TPSA
0.0000

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
4.6
Consensus LogP
3.79
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly 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)
-1.34

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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