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CAS 39628-94-9 p-Nitrobenzyl mesylate molecular structure lightbox
CAS RN: 39628-94-9

p-Nitrobenzyl mesylate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251129 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Guangdong 5-7 business days Inquiry
  • Product code: starshine_CAS39628-94-9
  • Purity/Analytical Methods: >99.0%
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39628-94-9 / (4-nitrophenyl)methyl methanesulfonate

Standard CAS: 39628-94-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39628-94-9
Multi CAS
No
Molecular Formula
C8H9NO5S
Molecular Weight
231.230000
Exact Mass
231.020144
InChI
InChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3
InChIKey
QZIYKAFPHRTIAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
52.73
TPSA
86.51

LogP / Solubility

WLOGP
1.07
MLOGP
0.95
XLogP3
1
Consensus LogP
1.01
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.37

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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