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CAS 1346702-52-0 Methyl 6-broMo-l-(l- Methylethyl)-lH-indazole-4-carboxylate molecular structure lightbox
CAS RN: 1346702-52-0

Methyl 6-broMo-l-(l- Methylethyl)-lH-indazole-4-carboxylate

  • Product code: SSC-042588
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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: 0.25g
  • 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 1346702-52-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1346702-52-0 / methyl 6-bromo-1-propan-2-ylindazole-4-carboxylate

Standard CAS: 1346702-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346702-52-0
Multi CAS
No
Molecular Formula
C12H13BrN2O2
Molecular Weight
297.150000
Exact Mass
296.016040
SMILES
CC(C)N1C2=CC(=CC(=C2C=N1)C(=O)OC)Br
InChI
InChI=1S/C12H13BrN2O2/c1-7(2)15-11-5-8(13)4-9(12(16)17-3)10(11)6-14-15/h4-7H,1-3H3
InChIKey
PNWPGLSNRZLQEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
69.16
TPSA
44.12

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly 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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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