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CAS 22227-63-0 methyl 3-nitro-5-(trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 22227-63-0

methyl 3-nitro-5-(trifluoromethyl)benzoate

  • Product code: SSC-106898
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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: 5g
  • 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 22227-63-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

22227-63-0 / methyl 3-nitro-5-(trifluoromethyl)benzoate

Standard CAS: 22227-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22227-63-0
Multi CAS
No
Molecular Formula
C9H6F3NO4
Molecular Weight
249.140000
Exact Mass
249.024892
SMILES
COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H6F3NO4/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)13(15)16/h2-4H,1H3
InChIKey
GMGZRXWZOZSBED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.44
TPSA
69.44

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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