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CAS 42599-18-8 E-HEXEN-1-YLBORONIC ACID molecular structure lightbox
CAS RN: 42599-18-8

E-HEXEN-1-YLBORONIC ACID

  • Product code: SSC-150916
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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: ＞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 42599-18-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

42599-18-8 / hex-1-enylboronic acid

Standard CAS: 42599-18-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42599-18-8
Multi CAS
Yes
Molecular Formula
BC6H13O2
Molecular Weight
127.980000
Exact Mass
128.100860
InChI
InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3
InChIKey
GWFKSQSXNUNYAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.86
TPSA
40.46

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.74
Consensus LogP
0.71
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
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)
-2.97

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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