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CAS 20444-09-1 2-Nitrobenzyl p-toluenesulfonate molecular structure lightbox
CAS RN: 20444-09-1

2-Nitrobenzyl p-toluenesulfonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 100g Out of stock 20 business days Inquiry
  • Product code: starshine_CAS20444-09-1
  • Purity/Analytical Methods: >99.0%
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20444-09-1 / (2-nitrophenyl)methyl 4-methylbenzenesulfonate

Standard CAS: 20444-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20444-09-1
Multi CAS
No
Molecular Formula
C14H13NO5S
Molecular Weight
307.320000
Exact Mass
307.051444
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H13NO5S/c1-11-6-8-13(9-7-11)21(18,19)20-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKey
MCVVDMSWCQUKEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
76.25
TPSA
86.51

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.9
Consensus LogP
2.73
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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