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CAS 6594-13-4 4-methoxy-2-nitrophenyl formamide molecular structure lightbox
CAS RN: 6594-13-4

4-methoxy-2-nitrophenyl formamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM927020
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6594-13-4 / N-(4-methoxy-2-nitrophenyl)formamide

Standard CAS: 6594-13-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6594-13-4
Multi CAS
Yes
Molecular Formula
C8H8N2O4
Molecular Weight
196.160000
Exact Mass
196.048407
InChI
InChI=1S/C8H8N2O4/c1-14-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey
GTBAOJJGFILJRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.34
TPSA
81.47

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.08

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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