CAS RN: 69628-98-4
1-(2-methoxyethyl)-4-nitrobenzene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS69628-98-4
- Purity/Analytical Methods: >99.0%
69628-98-4 / 1-(2-methoxyethyl)-4-nitrobenzene
Basic Information
CAS
69628-98-4
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c1-13-7-6-8-2-4-9(5-3-8)10(11)12/h2-5H,6-7H2,1H3
InChIKey
VZUJQBDFJZRCBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
48.68
TPSA
52.37
LogP / Solubility
WLOGP
1.78
MLOGP
1.57
XLogP3
2
Consensus LogP
1.78
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.56
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-Cyclopentapyrazolecarboxylicacid,1,4,5,6-tetrahydro-,methylester(9CI)
- CAS RN: 69631-56-7
- Product Code: starshine_CAS69631-56-7
- Purity/Analytical method: >99.0%
-
(S)-(+)-N-(3,5-DINITROBENZOYL)-ALPHA-PHENYLETHYLAMINE
- CAS RN: 69632-31-1
- Product Code: starshine_CAS69632-31-1
- Purity/Analytical method: >99.0%
