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CAS 885279-04-9 ETHYL 5,6-DIFLUORO-1H-INDAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 885279-04-9

ETHYL 5,6-DIFLUORO-1H-INDAZOLE-3-CARBOXYLATE

  • Product code: SSC-199412
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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 885279-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

885279-04-9 / ethyl 5,6-difluoro-1H-indazole-3-carboxylate

Standard CAS: 885279-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885279-04-9
Multi CAS
No
Molecular Formula
C10F2H8N2O2
Molecular Weight
226.180000
Exact Mass
226.055384
InChI
InChI=1S/C10H8F2N2O2/c1-2-16-10(15)9-5-3-6(11)7(12)4-8(5)13-14-9/h3-4H,2H2,1H3,(H,13,14)
InChIKey
QCEMIOUPWXULPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.97
TPSA
54.98

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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