![CAS 1643112-47-3 [1,1′-Biphenyl]-4-carboxylic acid, 4′,4”’,4””’,4”””’-(1,2-ethenediylidene)tetrakis[3-amino- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643112-47-3.gif)
CAS RN: 1643112-47-3
[1,1′-Biphenyl]-4-carboxylic acid, 4′,4”’,4””’,4”””’-(1,2-ethenediylidene)tetrakis[3-amino-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260501 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS1643112-47-3
- Purity/Analytical Methods: >99.0%
1643112-47-3 / 2-amino-4-[4-[1,2,2-tris[4-(3-amino-4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
Basic Information
CAS
1643112-47-3
Multi CAS
No
Molecular Formula
C54H40N4O8
Molecular Weight
872.900000
Exact Mass
872.284614
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)N)C(=C(C3=CC=C(C=C3)C4=CC(=C(C=C4)C(=O)O)N)C5=CC=C(C=C5)C6=CC(=C(C=C6)C(=O)O)N)C7=CC=C(C=C7)C8=CC(=C(C=C8)C(=O)O)N
InChI
InChI=1S/C54H40N4O8/c55-45-25-37(17-21-41(45)51(59)60)29-1-9-33(10-2-29)49(34-11-3-30(4-12-34)38-18-22-42(52(61)62)46(56)26-38)50(35-13-5-31(6-14-35)39-19-23-43(53(63)64)47(57)27-39)36-15-7-32(8-16-36)40-20-24-44(54(65)66)48(58)28-40/h1-28H,55-58H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKey
SFFGJFGVJVGNIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
48
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
8
Molar refractivity
258.02
TPSA
253.28
LogP / Solubility
WLOGP
10.48
MLOGP
9.31
XLogP3
12.1
Consensus LogP
10.63
Log S (ESOL)
-11.6
Class (ESOL)
Insoluble
Log S (Ali)
-14.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.6
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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