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CAS 1622451-76-6 1,3,2-Dioxaborolane, 2-(7,7-dimethyl-7H-benzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl- molecular structure lightbox
CAS RN: 1622451-76-6

1,3,2-Dioxaborolane, 2-(7,7-dimethyl-7H-benzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-

  • Product code: SSC-069802
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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 1622451-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1622451-76-6 / 2-(7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1622451-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1622451-76-6
Multi CAS
No
Molecular Formula
C25H27BO2
Molecular Weight
370.300000
Exact Mass
370.210410
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C4=CC=CC=C24)C5=CC=CC=C5C3(C)C
InChI
InChI=1S/C25H27BO2/c1-23(2)19-14-10-9-13-18(19)22-17-12-8-7-11-16(17)21(15-20(22)23)26-27-24(3,4)25(5,6)28-26/h7-15H,1-6H3
InChIKey
JGCKUGBZEXUSKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
117.23
TPSA
18.46

LogP / Solubility

WLOGP
5.45
MLOGP
4.81
XLogP3
5.45
Consensus LogP
5.24
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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