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CAS 2086183-72-2 1H-Indazole-1-acetic acid, 3-acetyl-5-bromo-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2086183-72-2

1H-Indazole-1-acetic acid, 3-acetyl-5-bromo-, 1,1-dimethylethyl ester

  • Product code: SSC-098041
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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 2086183-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

2086183-72-2 / tert-butyl 2-(3-acetyl-5-bromoindazol-1-yl)acetate

Standard CAS: 2086183-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086183-72-2
Multi CAS
No
Molecular Formula
C15H17BrN2O3
Molecular Weight
353.210000
Exact Mass
352.042250
SMILES
CC(=O)C1=NN(C2=C1C=C(C=C2)Br)CC(=O)OC(C)(C)C
InChI
InChI=1S/C15H17BrN2O3/c1-9(19)14-11-7-10(16)5-6-12(11)18(17-14)8-13(20)21-15(2,3)4/h5-7H,8H2,1-4H3
InChIKey
FKAVFCMDYVDNRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
83.28
TPSA
61.19

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.09
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

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

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