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CAS 1079991-69-7 methyl 4-fluoro-2-methyl-3-nitrobenzoate molecular structure lightbox
CAS RN: 1079991-69-7

methyl 4-fluoro-2-methyl-3-nitrobenzoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-009268
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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 1079991-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1079991-69-7 / methyl 4-fluoro-2-methyl-3-nitrobenzoate

methyl 4-fluoro-2-methyl-3-nitrobenzoate | MFCD28797654 | SCHEMBL543239

Standard CAS: 1079991-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1079991-69-7
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
CC1=C(C=CC(=C1[N+](=O)[O-])F)C(=O)OC
InChI
InChI=1S/C9H8FNO4/c1-5-6(9(12)15-2)3-4-7(10)8(5)11(13)14/h3-4H,1-2H3
InChIKey
WWECTNRZJYIRLT-UHFFFAOYSA-N
Synonyms
methyl 4-fluoro-2-methyl-3-nitrobenzoate MFCD28797654 SCHEMBL543239 WWECTNRZJYIRLT-UHFFFAOYSA-N SY419701

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.13
TPSA
69.44

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.1
Consensus LogP
1.85
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.72

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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