CAS RN: 86718-18-5
4-AMINO-2-ETHOXY-5-NITROBENZOIC ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS86718-18-5
- Purity/Analytical Methods: >99.0%
86718-18-5 / 4-amino-2-ethoxy-5-nitrobenzoic acid
Basic Information
CAS
86718-18-5
Multi CAS
Yes
Molecular Formula
C9H10N2O5
Molecular Weight
226.190000
Exact Mass
226.058971
InChI
InChI=1S/C9H10N2O5/c1-2-16-8-4-6(10)7(11(14)15)3-5(8)9(12)13/h3-4H,2,10H2,1H3,(H,12,13)
InChIKey
VWEUQGXBVCSDPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.64
TPSA
115.69
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
2
Consensus LogP
1.46
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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