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CAS 51115-81-2 2,3-dimethyl-2-isopropylbutyryl chloride molecular structure lightbox
CAS RN: 51115-81-2

2,3-dimethyl-2-isopropylbutyryl chloride

  • Product code: SSC-157907
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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 51115-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

51115-81-2 / 2,3-dimethyl-2-propan-2-ylbutanoyl chloride

Standard CAS: 51115-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51115-81-2
Multi CAS
No
Molecular Formula
C9H17CLO
Molecular Weight
176.680000
Exact Mass
176.096793
InChI
InChI=1S/C9H17ClO/c1-6(2)9(5,7(3)4)8(10)11/h6-7H,1-5H3
InChIKey
WMEBPQLEDFWBRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
48.64
TPSA
17.07

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
3.8
Consensus LogP
3.19
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-1.62

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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