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CAS 1020173-26-5 1-(Benzyloxy)-3-fluoro-2-methyl-4-nitrobenzene molecular structure lightbox
CAS RN: 1020173-26-5

1-(Benzyloxy)-3-fluoro-2-methyl-4-nitrobenzene

  • Product code: SSC-003248
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1020173-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Hong Kong Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Beijing Inquiry

1020173-26-5 / 2-fluoro-3-methyl-1-nitro-4-phenylmethoxybenzene

1-(Benzyloxy)-3-fluoro-2-methyl-4-nitrobenzene | MFCD31536676 | 2-fluoro-3-methyl-1-nitro-4-phenylmethoxybenzene

Standard CAS: 1020173-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1020173-26-5
Multi CAS
No
Molecular Formula
C14H12FNO3
Molecular Weight
261.250000
Exact Mass
261.080121
SMILES
CC1=C(C=CC(=C1F)[N+](=O)[O-])OCC2=CC=CC=C2
InChI
InChI=1S/C14H12FNO3/c1-10-13(8-7-12(14(10)15)16(17)18)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKey
FKYGTZCBTMOXLJ-UHFFFAOYSA-N
Synonyms
1-(Benzyloxy)-3-fluoro-2-methyl-4-nitrobenzene MFCD31536676 2-fluoro-3-methyl-1-nitro-4-phenylmethoxybenzene 1-benzyloxy-3-fluoro-2-methyl-4-nitro-benzene 1-benzyloxy-3-fluoro-2-methyl-4-nitrobenzene

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.57
TPSA
52.37

LogP / Solubility

WLOGP
3.62
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-1.74

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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