CAS RN: 29816-55-5
1-(4-Methylphenyl)-2-nitropropene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260506 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS29816-55-5
- Purity/Analytical Methods: >99.0%
29816-55-5 / 1-methyl-4-(2-nitroprop-1-enyl)benzene
Basic Information
CAS
29816-55-5
Multi CAS
Yes
Molecular Formula
C10H11NO2
Molecular Weight
177.200000
Exact Mass
177.078979
InChI
InChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3
InChIKey
JEKFDNFWPBWEKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.82
TPSA
43.14
LogP / Solubility
WLOGP
2.63
MLOGP
2.31
XLogP3
2.9
Consensus LogP
2.61
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-1.93
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: 29821-63-4
- Product Code: starshine_CAS29821-63-4
- Purity/Analytical method: >99.0%
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