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CAS 86595-37-1 3,3-DIMETHYL-1-BUTENYLBORONIC ACID molecular structure lightbox
CAS RN: 86595-37-1

3,3-DIMETHYL-1-BUTENYLBORONIC ACID

  • Product code: SSC-195772
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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 86595-37-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

86595-37-1 / 3,3-dimethylbut-1-enylboronic acid

Standard CAS: 86595-37-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
86595-37-1
Multi CAS
Yes
Molecular Formula
BC6H13O2
Molecular Weight
127.980000
Exact Mass
128.100860
InChI
InChI=1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3/b5-4+
InChIKey
CTIWKIMYFQSVBZ-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.79
TPSA
40.46

LogP / Solubility

WLOGP
0.6
MLOGP
0.52
XLogP3
0.6
Consensus LogP
0.57
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.07

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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