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CAS 51116-72-4 3-METHYLPENTANOYL CHLORIDE molecular structure lightbox
CAS RN: 51116-72-4

3-METHYLPENTANOYL CHLORIDE

  • Product code: SSC-157908
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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: ≥97%
  • 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 51116-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

51116-72-4 / 3-methylpentanoyl chloride

Standard CAS: 51116-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51116-72-4
Multi CAS
No
Molecular Formula
C6H11CLO
Molecular Weight
134.600000
Exact Mass
134.049843
InChI
InChI=1S/C6H11ClO/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3
InChIKey
OGMHLZVDKIJTMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
34.93
TPSA
17.07

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.6
Consensus LogP
2.24
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-1.99

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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