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CAS 3048-12-2 Benzene, 1-nitro-4-(phenoxymethyl)- molecular structure lightbox
CAS RN: 3048-12-2

Benzene, 1-nitro-4-(phenoxymethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3048-12-2
  • Purity/Analytical Methods: >99.0%
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3048-12-2 / 1-nitro-4-(phenoxymethyl)benzene

Standard CAS: 3048-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3048-12-2
Multi CAS
No
Molecular Formula
C13H11NO3
Molecular Weight
229.230000
Exact Mass
229.073893
InChI
InChI=1S/C13H11NO3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2
InChIKey
BKSDFYLOSRTHTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
63.87
TPSA
52.37

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.6
Consensus LogP
3.19
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.86

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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