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CAS 51760-90-8 Butanoyl chloride, 2,3-dimethyl- molecular structure lightbox
CAS RN: 51760-90-8

Butanoyl chloride, 2,3-dimethyl-

  • Product code: SSC-158706
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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 51760-90-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

51760-90-8 / 2,3-dimethylbutanoyl chloride

Standard CAS: 51760-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51760-90-8
Multi CAS
No
Molecular Formula
C6H11CLO
Molecular Weight
134.600000
Exact Mass
134.049843
InChI
InChI=1S/C6H11ClO/c1-4(2)5(3)6(7)8/h4-5H,1-3H3
InChIKey
MYJXBWNOORYUSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.86
TPSA
17.07

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
2.6
Consensus LogP
2.14
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.09

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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