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CAS 1623747-97-6 CRANAD 28 molecular structure lightbox
CAS RN: 1623747-97-6

CRANAD 28

  • Product code: SSC-069915
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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: 0.1g
  • 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 1623747-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1623747-97-6 / 4-[(E)-2-[(6Z)-2,2-difluoro-6-[(2E)-2-(5-methyl-1-phenylpyrazol-1-ium-4-ylidene)ethylidene]-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]ethenyl]-5-methyl-1-phenylpyrazole

Standard CAS: 1623747-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623747-97-6
Multi CAS
No
Molecular Formula
C27H23BF2N4O2
Molecular Weight
484.300000
Exact Mass
484.188213
SMILES
[B-]1(OC(=C/C(=C/C=C/2\C=N[N+](=C2C)C3=CC=CC=C3)/O1)/C=C/C4=C(N(N=C4)C5=CC=CC=C5)C)(F)F
InChI
InChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3
InChIKey
DDFFGVTUEQJYQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
137.26
TPSA
51.65

LogP / Solubility

WLOGP
6.11
MLOGP
5.41
XLogP3
6.11
Consensus LogP
5.88
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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