![CAS 25765-47-3 POLY[N,N’-(1,3-PHENYLENE)ISOPHTHALAMIDE] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/25765-47-3.gif)
CAS RN: 25765-47-3
POLY[N,N’-(1,3-PHENYLENE)ISOPHTHALAMIDE]
Product Availability
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- Product code: starshine_CAS25765-47-3
- Purity/Analytical Methods: >99.0%
25765-47-3 / benzene-1,3-diamine;benzene-1,3-dicarbonyl chloride
Basic Information
CAS
25765-47-3
Multi CAS
No
Molecular Formula
C14H12Cl2N2O2
Molecular Weight
311.200000
Exact Mass
310.027583
SMILES
C1=CC(=CC(=C1)C(=O)Cl)C(=O)Cl.C1=CC(=CC(=C1)N)N
InChI
InChI=1S/C8H4Cl2O2.C6H8N2/c9-7(11)5-2-1-3-6(4-5)8(10)12;7-5-2-1-3-6(8)4-5/h1-4H;1-4H,7-8H2
InChIKey
YJWWKAVTAIQBQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.08
TPSA
86.18
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3.3
Consensus LogP
3.17
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-2.28
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
1.5
