CAS RN: 1142945-81-0
1-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)guanidine 2,2,2-trifluoroacetate
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.20250625 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1142945-81-0
- Purity/Analytical Methods: >99.0%
1142945-81-0 / 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine;2,2,2-trifluoroacetic acid
1-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)guanidine 2,2,2-trifluoroacetate | MFCD28986189 | C15H21F3N4O3
Basic Information
CAS
1142945-81-0
Multi CAS
No
Molecular Formula
C15H21F3N4O3
Molecular Weight
362.350000
Exact Mass
362.156575
SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)N=C(N)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H20N4O.C2HF3O2/c14-13(15)16-11-3-5-12(6-4-11)18-10-9-17-7-1-2-8-17;3-2(4,5)1(6)7/h3-6H,1-2,7-10H2,(H4,14,15,16);(H,6,7)
InChIKey
BEMVIYCFAUZMSV-UHFFFAOYSA-N
Synonyms
1-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)guanidine 2,2,2-trifluoroacetate
MFCD28986189
C15H21F3N4O3
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]guanidine;2,2,2-trifluoroacetic acid
N-{4-[2-(PYRROLIDIN-1-YL)ETHOXY]PHENYL}GUANIDINE; TRIFLUOROACETIC ACID
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
86.77
TPSA
114.17
LogP / Solubility
WLOGP
1.7
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-3.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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