CAS RN: 102878-76-2
4-ethyl-2-methyl-1-nitrobenzene
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.20251209 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS102878-76-2
- Purity/Analytical Methods: >99.0%
102878-76-2 / 4-ethyl-2-methyl-1-nitrobenzene
4-ethyl-2-methyl-1-nitrobenzene | MFCD22490542 | SCHEMBL13344094
Basic Information
CAS
102878-76-2
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
SMILES
CCC1=CC(=C(C=C1)[N+](=O)[O-])C
InChI
InChI=1S/C9H11NO2/c1-3-8-4-5-9(10(11)12)7(2)6-8/h4-6H,3H2,1-2H3
InChIKey
JRFWREBLPZKNNR-UHFFFAOYSA-N
Synonyms
4-ethyl-2-methyl-1-nitrobenzene
MFCD22490542
SCHEMBL13344094
SCHEMBL16951040
SCHEMBL27680960
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.21
TPSA
43.14
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.9
Consensus LogP
2.51
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-1.98
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
Customers Also Viewed
-
3-chloroquinolin-8-ol
- CAS RN: 102878-83-1
- Product Code: starshine_CAS102878-83-1
- Purity/Analytical method: >99.0%
-
-
1-Phenylprop-2-en-1-amine hydrochloride
- CAS RN: 102879-25-4
- Product Code: starshine_CAS102879-25-4
- Purity/Analytical method: >99.0%
-
3(2H)-Isoquinolinone,5,6,7,8-tetrahydro-(9CI)
- CAS RN: 102879-33-4
- Product Code: SSC-004228
-
5-Hydroxy-1,2,3,4-tetrahydroisoquinoline Hydrochloride
- CAS RN: 102879-34-5
- Product Code: SSC-004229
-
