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CAS 1137869-93-2 3-fluoro-5-methoxy-4-nitrobenzoic acid molecular structure lightbox
CAS RN: 1137869-93-2

3-fluoro-5-methoxy-4-nitrobenzoic acid

  • Product code: SSC-013779
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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 1137869-93-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1137869-93-2 / 3-fluoro-5-methoxy-4-nitrobenzoic acid

3-fluoro-5-methoxy-4-nitrobenzoic acid | MFCD20527807 | SCHEMBL1675837

Standard CAS: 1137869-93-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1137869-93-2
Multi CAS
No
Molecular Formula
C8H6FNO5
Molecular Weight
215.130000
Exact Mass
215.023000
SMILES
COC1=C(C(=CC(=C1)C(=O)O)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6FNO5/c1-15-6-3-4(8(11)12)2-5(9)7(6)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
PXQRXFVLYSGNEL-UHFFFAOYSA-N
Synonyms
3-fluoro-5-methoxy-4-nitrobenzoic acid MFCD20527807 SCHEMBL1675837 SCHEMBL30087222 PXQRXFVLYSGNEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.57
TPSA
89.67

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-3.01

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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