CAS RN: 1417789-77-5
(R)-3-(2-Methoxy-phenylsulfanyl)-pyrrolidine 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.20250415 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417789-77-5
- Purity/Analytical Methods: >99.0%
1417789-77-5 / (3R)-3-(2-methoxyphenyl)sulfanylpyrrolidine;hydrochloride
Basic Information
CAS
1417789-77-5
Multi CAS
No
Molecular Formula
C11H16ClNOS
Molecular Weight
245.770000
Exact Mass
245.064113
SMILES
COC1=CC=CC=C1S[C@@H]2CCNC2.Cl
InChI
InChI=1S/C11H15NOS.ClH/c1-13-10-4-2-3-5-11(10)14-9-6-7-12-8-9;/h2-5,9,12H,6-8H2,1H3;1H/t9-;/m1./s1
InChIKey
QMLWHIICMWHHCW-SBSPUUFOSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.37
TPSA
21.26
LogP / Solubility
WLOGP
2.57
MLOGP
2.27
XLogP3
2.57
Consensus LogP
2.47
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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