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CAS 1079991-68-6 4-fluoro-2-methyl-3-nitrobenzoic acid molecular structure lightbox
CAS RN: 1079991-68-6

4-fluoro-2-methyl-3-nitrobenzoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-009267
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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 1079991-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1079991-68-6 / 4-fluoro-2-methyl-3-nitrobenzoic acid

4-fluoro-2-methyl-3-nitrobenzoic acid | MFCD28797610 | SCHEMBL543918

Standard CAS: 1079991-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1079991-68-6
Multi CAS
No
Molecular Formula
C8H6FNO4
Molecular Weight
199.140000
Exact Mass
199.028086
SMILES
CC1=C(C=CC(=C1[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C8H6FNO4/c1-4-5(8(11)12)2-3-6(9)7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
MLCPINGKKONVKT-UHFFFAOYSA-N
Synonyms
4-fluoro-2-methyl-3-nitrobenzoic acid MFCD28797610 SCHEMBL543918 MLCPINGKKONVKT-UHFFFAOYSA-N AKOS037648523

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.75
TPSA
80.44

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.7

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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