CAS RN: 1781835-13-9
RN-1 (hydrochloride)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250130 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1781835-13-9
- Purity/Analytical Methods: >99.0%
1781835-13-9 / 1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]ethanone;dihydrochloride
Basic Information
CAS
1781835-13-9
Multi CAS
No
Molecular Formula
C23H31Cl2N3O2
Molecular Weight
452.400000
Exact Mass
451.179333
SMILES
CN1CCN(CC1)C(=O)CN[C@@H]2C[C@H]2C3=CC=C(C=C3)OCC4=CC=CC=C4.Cl.Cl
InChI
InChI=1S/C23H29N3O2.2ClH/c1-25-11-13-26(14-12-25)23(27)16-24-22-15-21(22)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18;;/h2-10,21-22,24H,11-17H2,1H3;2*1H/t21-,22+;;/m0../s1
InChIKey
WMHAFZOOUBPQRX-VSIGASKDSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
124.94
TPSA
44.81
LogP / Solubility
WLOGP
3.33
MLOGP
2.96
XLogP3
3.33
Consensus LogP
3.21
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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