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CAS 1185287-50-6 methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate molecular structure lightbox
CAS RN: 1185287-50-6

methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate

  • Product code: SSC-018345
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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: ≥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 1185287-50-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1185287-50-6 / methyl 1-[(4-fluorophenyl)methyl]indazole-3-carboxylate

methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate | Mfubinac | C4JN7959EU

Standard CAS: 1185287-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185287-50-6
Multi CAS
No
Molecular Formula
C16H13FN2O2
Molecular Weight
284.280000
Exact Mass
284.096106
SMILES
COC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN2O2/c1-21-16(20)15-13-4-2-3-5-14(13)19(18-15)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3
InChIKey
UUCUVSWGJOQWCA-UHFFFAOYSA-N
Synonyms
methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate Mfubinac C4JN7959EU Methyl 1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxylate 1H-Indazole-3-carboxylic acid, 1-((4-fluorophenyl)methyl)-, methyl ester

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
76.57
TPSA
44.12

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.5
Consensus LogP
3.06
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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