![CAS 52707-54-7 Benzonitrile, 4-[(E)-(hydroxyimino)methyl]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52707-54-7.gif)
CAS RN: 52707-54-7
Benzonitrile, 4-[(E)-(hydroxyimino)methyl]- (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251218 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS52707-54-7
- Purity/Analytical Methods: >99.0%
52707-54-7 / 4-(hydroxyiminomethyl)benzonitrile
Basic Information
CAS
52707-54-7
Multi CAS
Yes
Molecular Formula
C8H6N2O
Molecular Weight
146.150000
Exact Mass
146.048013
InChI
InChI=1S/C8H6N2O/c9-5-7-1-3-8(4-2-7)6-10-11/h1-4,6,11H/b10-6+
InChIKey
XUPNOABKAQYYOD-UXBLZVDNSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.54
TPSA
56.38
LogP / Solubility
WLOGP
1.37
MLOGP
1.2
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 52708-36-8
- Product Code: starshine_CAS52708-36-8
- Purity/Analytical method: >99.0%
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