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CAS 821-76-1 1,7-DICHLOROHEPTANE molecular structure lightbox
CAS RN: 821-76-1

1,7-DICHLOROHEPTANE

  • Product code: SSC-190330
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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: 5g
  • 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 821-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

821-76-1 / 1,7-dichloroheptane

Standard CAS: 821-76-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
821-76-1
Multi CAS
Yes
Molecular Formula
C7H14CL2
Molecular Weight
169.090000
Exact Mass
168.047256
InChI
InChI=1S/C7H14Cl2/c8-6-4-2-1-3-5-7-9/h1-7H2
InChIKey
PSEMXLIZFGUOGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
Molar refractivity
44.53
TPSA
0.0000

LogP / Solubility

WLOGP
3.41
MLOGP
3
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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)
-1.33

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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