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CAS 223507-96-8 DI-(4-CARBOXYBENZYL)HYPONITRITE molecular structure lightbox
CAS RN: 223507-96-8

DI-(4-CARBOXYBENZYL)HYPONITRITE

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1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260203 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS223507-96-8
  • Purity/Analytical Methods: >99.0%
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223507-96-8 / 4-[[(4-carboxyphenyl)methoxydiazenyl]oxymethyl]benzoic acid

Standard CAS: 223507-96-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223507-96-8
Multi CAS
No
Molecular Formula
C16H14N2O6
Molecular Weight
330.290000
Exact Mass
330.085186
SMILES
C1=CC(=CC=C1CON=NOCC2=CC=C(C=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C16H14N2O6/c19-15(20)13-5-1-11(2-6-13)9-23-17-18-24-10-12-3-7-14(8-4-12)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKey
KNKCXZHPOIMNJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.24
TPSA
117.78

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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