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CAS 76820-34-3 N,N’-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide molecular structure lightbox
CAS RN: 76820-34-3

N,N’-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250319 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76820-34-3
  • Purity/Analytical Methods: >99.0%
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76820-34-3 / 1-N,3-N-bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide

Standard CAS: 76820-34-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76820-34-3
Multi CAS
Yes
Molecular Formula
C14H19N3O8
Molecular Weight
357.320000
Exact Mass
357.117215
InChI
InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23)
InChIKey
LJEBHEAPZMNBSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
6
Molar refractivity
83.95
TPSA
182.26

LogP / Solubility

WLOGP
-2.24
MLOGP
-1.95
XLogP3
-2.3
Consensus LogP
-2.16
Log S (ESOL)
-0.23
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-6.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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