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CAS 79025-28-8 3,4-diMethoxy-2-nitrobenzoic acid molecular structure lightbox
CAS RN: 79025-28-8

3,4-diMethoxy-2-nitrobenzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260304 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS79025-28-8
  • Purity/Analytical Methods: >99.0%
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79025-28-8 / 3,4-dimethoxy-2-nitrobenzoic acid

Standard CAS: 79025-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79025-28-8
Multi CAS
No
Molecular Formula
C9H9NO6
Molecular Weight
227.170000
Exact Mass
227.042987
InChI
InChI=1S/C9H9NO6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)
InChIKey
QZYYEGRMWJAHBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.16
TPSA
98.9

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.2
Consensus LogP
1.22
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.18

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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