CAS RN: 1160-76-5
2-HYDROXYBENZALDEHYDE 2,4-DINITROPHENYLHYDRAZONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1160-76-5
- Purity/Analytical Methods: >99.0%
1160-76-5 / 2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
Benzaldehyde,2-hydroxy-, 2-(2,4-dinitrophenyl)hydrazone | CBDivE_002662 | salicylaldehyde 2,4-dinitrophenylhydrazone
Basic Information
CAS
1160-76-5
Multi CAS
Yes
Molecular Formula
C13H10N4O5
Molecular Weight
302.240000
Exact Mass
302.065119
SMILES
C1=CC=C(C(=C1)/C=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C13H10N4O5/c18-13-4-2-1-3-9(13)8-14-15-11-6-5-10(16(19)20)7-12(11)17(21)22/h1-8,15,18H/b14-8+
InChIKey
XJOPIKWRRWNIRV-RIYZIHGNSA-N
Synonyms
Benzaldehyde,2-hydroxy-, 2-(2,4-dinitrophenyl)hydrazone
CBDivE_002662
salicylaldehyde 2,4-dinitrophenylhydrazone
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
79.07
TPSA
130.9
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.1
Consensus LogP
2.37
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
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)
-2.68
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
Yes
Synthetic Accessibility
2.5
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