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CAS 111680-87-6 4-Chloroheptanoyl Chloride molecular structure lightbox
CAS RN: 111680-87-6

4-Chloroheptanoyl Chloride

  • Product code: SSC-012272
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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 111680-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

111680-87-6 / 4-chloroheptanoyl chloride

4-Chloroheptanoyl Chloride | Heptanoyl chloride, 4-chloro- | MFCD20626841

Standard CAS: 111680-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111680-87-6
Multi CAS
No
Molecular Formula
C7H12Cl2O
Molecular Weight
183.070000
Exact Mass
182.026520
SMILES
CCCC(CCC(=O)Cl)Cl
InChI
InChI=1S/C7H12Cl2O/c1-2-3-6(8)4-5-7(9)10/h6H,2-5H2,1H3
InChIKey
BWRMBUSZHMRJJK-UHFFFAOYSA-N
Synonyms
4-Chloroheptanoyl Chloride Heptanoyl chloride, 4-chloro- MFCD20626841 Heptanoylchloride,4-chloro- SCHEMBL8868510

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
44.64
TPSA
17.07

LogP / Solubility

WLOGP
2.94
MLOGP
2.58
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.75

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
2

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