![CAS 71079-08-8 4-[[4-[(AMinoiMinoMethyl)aMino]benzoyl]oxy]benzeneacetic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/71079-08-8.gif)
CAS RN: 71079-08-8
4-[[4-[(AMinoiMinoMethyl)aMino]benzoyl]oxy]benzeneacetic Acid
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.20251008 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS71079-08-8
- Purity/Analytical Methods: >99.0%
71079-08-8 / 2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
Basic Information
CAS
71079-08-8
Multi CAS
Yes
Molecular Formula
C16H15N3O4
Molecular Weight
313.310000
Exact Mass
313.106256
InChI
InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)
InChIKey
XTKGXPFBKPYFDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
84.65
TPSA
128
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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