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CAS 23894-82-8 methyl pentane diol borane molecular structure lightbox
CAS RN: 23894-82-8

methyl pentane diol borane

  • Product code: SSC-116778
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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 23894-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

23894-82-8 / 4,4,6-trimethyl-1,3,2-dioxaborinane

Standard CAS: 23894-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23894-82-8
Multi CAS
No
Molecular Formula
C6H13BO2
Molecular Weight
127.980000
Exact Mass
128.100860
SMILES
B1OC(CC(O1)(C)C)C
InChI
InChI=1S/C6H12BO2/c1-5-4-6(2,3)9-7-8-5/h5H,4H2,1-3H3
InChIKey
KZAMKXKKAYRGLP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
Molar refractivity
37.48
TPSA
18.46

LogP / Solubility

WLOGP
0.86
MLOGP
0.75
XLogP3
0.86
Consensus LogP
0.82
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-2.89

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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