CAS RN: 1366421-67-1
(S)-2-(2,3-Bis(dicyclohexylaMino)cyclopropeniMine)-3-phenylpropan-1-ol hydrochloride AldrichCPR
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.20250721 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1366421-67-1
- Purity/Analytical Methods: >99.0%
1366421-67-1 / (2S)-2-[3,4-bis(dicyclohexylamino)-2-azabicyclo[1.1.0]butan-1-yl]-3-phenylpropan-1-ol;hydrochloride
Basic Information
CAS
1366421-67-1
Multi CAS
No
Molecular Formula
C36H58ClN3O
Molecular Weight
584.300000
Exact Mass
583.426841
SMILES
C1CCC(CC1)N(C2CCCCC2)C3C4(C3(N4)N(C5CCCCC5)C6CCCCC6)[C@H](CC7=CC=CC=C7)CO.Cl
InChI
InChI=1S/C36H57N3O.ClH/c40-27-29(26-28-16-6-1-7-17-28)35-34(38(30-18-8-2-9-19-30)31-20-10-3-11-21-31)36(35,37-35)39(32-22-12-4-13-23-32)33-24-14-5-15-25-33;/h1,6-7,16-17,29-34,37,40H,2-5,8-15,18-27H2;1H/t29-,34?,35?,36?;/m1./s1
InChIKey
MVSHJSJIDBLFEO-HQJMKPPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
171.53
TPSA
48.65
LogP / Solubility
WLOGP
7.61
MLOGP
6.75
XLogP3
7.61
Consensus LogP
7.32
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-9.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.88
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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