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CAS 21658-70-8 4,4-DIFLUORO-1,3,5,7-TETRAMETHYL-4-BORA-3A,4A-DIAZA-S-INDACENE molecular structure lightbox
CAS RN: 21658-70-8

4,4-DIFLUORO-1,3,5,7-TETRAMETHYL-4-BORA-3A,4A-DIAZA-S-INDACENE

Product Availability

Choose a grade to view its available package options.

8 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250424 1g In stock Inquiry
Batchno.20250909 250mg Out of stock Inquiry
Batchno.20260412 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251106 100mg In stock Shanghai Inquiry
Batchno.20250417 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Chongqing, Hebei Inquiry
Batchno.20260407 1g In stock Shanghai, Chengdu Inquiry
Batchno.20260609 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20260314 5g In stock Shanghai Inquiry
  • Product code: SSC-103827
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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 21658-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21658-70-8 / 2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Standard CAS: 21658-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21658-70-8
Multi CAS
No
Molecular Formula
C13H15BF2N2
Molecular Weight
248.080000
Exact Mass
248.129635
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3C)C)C)C)(F)F
InChI
InChI=1S/C13H15BF2N2/c1-8-5-10(3)17-12(8)7-13-9(2)6-11(4)18(13)14(17,15)16/h5-7H,1-4H3
InChIKey
TWYZTUZOEQTCOO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.31
H-bond acceptors
1
Molar refractivity
69.95
TPSA
7.94

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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