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CAS 1149388-51-1 Methyl 4-cyano-2-fluoro-5-nitrobenzoate molecular structure lightbox
CAS RN: 1149388-51-1

Methyl 4-cyano-2-fluoro-5-nitrobenzoate

  • Product code: SSC-014641
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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 1149388-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1149388-51-1 / methyl 4-cyano-2-fluoro-5-nitrobenzoate

methyl 4-cyano-2-fluoro-5-nitrobenzoate | MFCD26390065 | Benzoic acid, 4-cyano-2-fluoro-5-nitro-, methyl ester

Standard CAS: 1149388-51-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1149388-51-1
Multi CAS
Yes
Molecular Formula
C9H5FN2O4
Molecular Weight
224.140000
Exact Mass
224.023335
SMILES
COC(=O)C1=C(C=C(C(=C1)[N+](=O)[O-])C#N)F
InChI
InChI=1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)5(4-11)2-7(6)10/h2-3H,1H3
InChIKey
BWXKIOJKNHOIID-UHFFFAOYSA-N
Synonyms
methyl 4-cyano-2-fluoro-5-nitrobenzoate MFCD26390065 Benzoic acid, 4-cyano-2-fluoro-5-nitro-, methyl ester C9H5FN2O4 SCHEMBL2426129

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.11
TPSA
93.23

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
1.4
Consensus LogP
1.34
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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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