CAS RN: 1572936-83-4
2-((4-methoxynaphthalen-2-yl)amino)-5-nitrobenzoic acid
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.20251103 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1572936-83-4
- Purity/Analytical Methods: >99.0%
1572936-83-4 / 2-[(4-methoxynaphthalen-2-yl)amino]-5-nitrobenzoic acid
Basic Information
CAS
1572936-83-4
Multi CAS
No
Molecular Formula
C18H14N2O5
Molecular Weight
338.300000
Exact Mass
338.090272
SMILES
COC1=CC(=CC2=CC=CC=C21)NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H14N2O5/c1-25-17-9-12(8-11-4-2-3-5-14(11)17)19-16-7-6-13(20(23)24)10-15(16)18(21)22/h2-10,19H,1H3,(H,21,22)
InChIKey
JIVRLHBAUUZTNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.84
TPSA
101.7
LogP / Solubility
WLOGP
4.2
MLOGP
3.71
XLogP3
4.6
Consensus LogP
4.17
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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