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CAS 2189684-53-3 1H-Indazol-3-amine, 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)- molecular structure lightbox
CAS RN: 2189684-53-3

1H-Indazol-3-amine, 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)-

  • Product code: SSC-105418
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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: ＞97%
  • 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 2189684-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2189684-53-3 / 4-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)indazol-3-amine

Standard CAS: 2189684-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2189684-53-3
Multi CAS
No
Molecular Formula
C15H18BClF3N3O2
Molecular Weight
375.600000
Exact Mass
375.113269
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)(F)F)N
InChI
InChI=1S/C15H18BClF3N3O2/c1-13(2)14(3,4)25-16(24-13)8-5-6-9(17)10-11(8)23(22-12(10)21)7-15(18,19)20/h5-6H,7H2,1-4H3,(H2,21,22)
InChIKey
UPVNVWWQWJYPRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.93
TPSA
62.3

LogP / Solubility

WLOGP
3.13
MLOGP
2.78
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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