CAS RN: 198783-53-8
3-(3-NITRO-PHENYL)-PROPIONALDEHYDE
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.20260619 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS198783-53-8
- Purity/Analytical Methods: >99.0%
198783-53-8 / 3-(3-nitrophenyl)propanal
Basic Information
CAS
198783-53-8
Multi CAS
No
Molecular Formula
C9H9NO3
Molecular Weight
179.170000
Exact Mass
179.058243
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CCC=O
InChI
InChI=1S/C9H9NO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5-7H,2,4H2
InChIKey
DNLNGXWQNDCKFE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
47.48
TPSA
60.21
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.59
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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