![CAS 922732-52-3 rel-N,N”-[[(1R,3S,4S,6R)-4,6-Bis[(aminoiminomethyl)amino]-1,3-cyclohexanedyil]bis(oxy-4,1-phenylene)]bisguanidine tetratrifluoroacetate salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/922732-52-3.gif)
CAS RN: 922732-52-3
rel-N,N”-[[(1R,3S,4S,6R)-4,6-Bis[(aminoiminomethyl)amino]-1,3-cyclohexanedyil]bis(oxy-4,1-phenylene)]bisguanidine tetratrifluoroacetate salt
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250511 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS922732-52-3
- Purity/Analytical Methods: >99.0%
922732-52-3 / 2-[4-[(1R,2R,4S,5S)-2,4-bis(diaminomethylideneamino)-5-[4-(diaminomethylideneamino)phenoxy]cyclohexyl]oxyphenyl]guanidine
Basic Information
CAS
922732-52-3
Multi CAS
Yes
Molecular Formula
C22H32N12O2
Molecular Weight
496.600000
Exact Mass
496.277118
InChI
InChI=1S/C22H32N12O2.4C2HF3O2/c23-19(24)31-11-1-5-13(6-2-11)35-17-10-18(16(34-22(29)30)9-15(17)33-21(27)28)36-14-7-3-12(4-8-14)32-20(25)26;4*3-2(4,5)1(6)7/h1-8,15-18H,9-10H2,(H4,23,24,31)(H4,25,26,32)(H4,27,28,33)(H4,29,30,34);4*(H,6,7)/t15-,16+,17-,18+;;;;
InChIKey
JYRRXGHBFAELIV-YAOLEPIASA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
8
Molar refractivity
141.09
TPSA
276.06
LogP / Solubility
WLOGP
-1.23
MLOGP
-1.05
XLogP3
-1.9
Consensus LogP
-1.39
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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