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CAS 2581-34-2 4-Nitro-m-cresol molecular structure lightbox
CAS RN: 2581-34-2

4-Nitro-m-cresol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260418 2g / 10g / 25g / 100g / 500g Confirm by inquiry Shandong, Chongqing, Shanghai, Hebei Inquiry
  • Product code: ICTN0351
  • Purity/Analytical Methods: >98.0%(GC)(T)
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2581-34-2 / 3-methyl-4-nitrophenol

Standard CAS: 2581-34-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2581-34-2
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
CC1=C(C=CC(=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3
InChIKey
PIIZYNQECPTVEO-UHFFFAOYSA-N

Physical Properties

Physical Description
Dark yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.5
TPSA
63.37

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
2.5
Consensus LogP
1.84
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.51

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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