![CAS 36068-40-3 1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]BIGUANIDE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/36068-40-3.gif)
CAS RN: 36068-40-3
1-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]BIGUANIDE HYDROCHLORIDE
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.20250405 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS36068-40-3
- Purity/Analytical Methods: >99.0%
36068-40-3 / 2-[3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
Basic Information
CAS
36068-40-3
Multi CAS
Yes
Molecular Formula
C10F6H9N5
Molecular Weight
313.200000
Exact Mass
313.076214
InChI
InChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H
InChIKey
VEHPYWMGWYCGTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
3
Molar refractivity
63.54
TPSA
102.78
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-3.25
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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- Product Code: starshine_CAS36070-83-4
- Purity/Analytical method: >99.0%
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