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CAS 885518-48-9 1H-INDAZOLE-6-CARBOXYLIC ACID, 4-BROMO-3-FORMYL-, METHYL ESTER molecular structure lightbox
CAS RN: 885518-48-9

1H-INDAZOLE-6-CARBOXYLIC ACID, 4-BROMO-3-FORMYL-, METHYL ESTER

  • Product code: SSC-199497
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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: ≥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 885518-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

885518-48-9 / methyl 4-bromo-3-formyl-2H-indazole-6-carboxylate

Standard CAS: 885518-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885518-48-9
Multi CAS
No
Molecular Formula
BC10H7O3Rn2
Molecular Weight
283.080000
Exact Mass
281.964000
InChI
InChI=1S/C10H7BrN2O3/c1-16-10(15)5-2-6(11)9-7(3-5)12-13-8(9)4-14/h2-4H,1H3,(H,12,13)
InChIKey
HZPQUOCOSRXTMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.52
TPSA
72.05

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.84
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08

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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