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CAS 110729-51-6 2-Fluoro-N-Methyl-5-nitroaniline molecular structure lightbox
CAS RN: 110729-51-6

2-Fluoro-N-Methyl-5-nitroaniline

  • Product code: SSC-011687
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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: 0.25g, 1g, 5g, 25g, 100g, 10g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • 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 110729-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 5 In Stock Hong Kong Inquiry
1g ≥97% 5 In Stock Shanghai Inquiry
5g ≥97% 5 In Stock Beijing Inquiry
25g ≥97% 5 In Stock Shanghai Inquiry
100g ≥97% 5 In Stock Beijing Inquiry
10g ≥97% 4 In Stock Shanghai Inquiry

110729-51-6 / 2-fluoro-N-methyl-5-nitroaniline

2-Fluoro-N-methyl-5-nitroaniline | MFCD15527248 | Benzenamine, 2-fluoro-N-methyl-5-nitro-

Standard CAS: 110729-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110729-51-6
Multi CAS
Yes
Molecular Formula
C7H7FN2O2
Molecular Weight
170.140000
Exact Mass
170.049156
SMILES
CNC1=C(C=CC(=C1)[N+](=O)[O-])F
InChI
InChI=1S/C7H7FN2O2/c1-9-7-4-5(10(11)12)2-3-6(7)8/h2-4,9H,1H3
InChIKey
YWKHWTYJUYVMND-UHFFFAOYSA-N
Synonyms
2-Fluoro-N-methyl-5-nitroaniline MFCD15527248 Benzenamine, 2-fluoro-N-methyl-5-nitro- SCHEMBL7703266 2-fluoro-N-methyl-5-nitro-aniline

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.6
TPSA
55.17

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
1.8
Consensus LogP
1.71
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.5

Drug-likeness / Medicinal Chemistry

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

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