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CAS 85922-31-2 (S)-(+)-N-[1-(1-NAPHTHYL)ETHYL]-3,5-DINITROBENZAMIDE molecular structure lightbox
CAS RN: 85922-31-2

(S)-(+)-N-[1-(1-NAPHTHYL)ETHYL]-3,5-DINITROBENZAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260509 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS85922-31-2
  • Purity/Analytical Methods: >99.0%
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85922-31-2 / N-(1-naphthalen-1-ylethyl)-3,5-dinitrobenzamide

Standard CAS: 85922-31-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85922-31-2
Multi CAS
Yes
Molecular Formula
C19H15N3O5
Molecular Weight
365.300000
Exact Mass
365.101171
InChI
InChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m0/s1
InChIKey
RUUPGHVIODHXRI-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.58
TPSA
115.38

LogP / Solubility

WLOGP
4.15
MLOGP
3.67
XLogP3
4
Consensus LogP
3.94
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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