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CAS 1802433-98-2 6-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole molecular structure lightbox
CAS RN: 1802433-98-2

6-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

  • Product code: SSC-080662
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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 1802433-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1802433-98-2 / 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

Standard CAS: 1802433-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802433-98-2
Multi CAS
No
Molecular Formula
C13H16BClN2O2
Molecular Weight
278.540000
Exact Mass
278.099336
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC3=C2C=NN3)Cl
InChI
InChI=1S/C13H16BClN2O2/c1-12(2)13(3,4)19-14(18-12)10-5-8(15)6-11-9(10)7-16-17-11/h5-7H,1-4H3,(H,16,17)
InChIKey
LYWXHFDYNUGVSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.82
TPSA
47.14

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

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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