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CAS 1236275-93-6 1,3,2-Dioxaborolane, 2-(4-iodobutyl)-4,4,5,5-tetraMethyl- molecular structure lightbox
CAS RN: 1236275-93-6

1,3,2-Dioxaborolane, 2-(4-iodobutyl)-4,4,5,5-tetraMethyl-

  • Product code: SSC-027376
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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 1236275-93-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1236275-93-6 / 2-(4-iodobutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1236275-93-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236275-93-6
Multi CAS
No
Molecular Formula
C10H20BIO2
Molecular Weight
309.980000
Exact Mass
310.060110
SMILES
B1(OC(C(O1)(C)C)(C)C)CCCCI
InChI
InChI=1S/C10H20BIO2/c1-9(2)10(3,4)14-11(13-9)7-5-6-8-12/h5-8H2,1-4H3
InChIKey
JSNVPKWJELUHJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.01
TPSA
18.46

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
3.29
Consensus LogP
3.16
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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