CAS RN: 1381927-79-2
METHYL 4-((2R)PYRROLIDIN-2-YL)BENZOATE 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.20260224 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1381927-79-2
- Purity/Analytical Methods: >99.0%
1381927-79-2 / methyl 4-[(2R)-pyrrolidin-2-yl]benzoate;hydrochloride
Basic Information
CAS
1381927-79-2
Multi CAS
No
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
COC(=O)C1=CC=C(C=C1)[C@H]2CCCN2.Cl
InChI
InChI=1S/C12H15NO2.ClH/c1-15-12(14)10-6-4-9(5-7-10)11-3-2-8-13-11;/h4-7,11,13H,2-3,8H2,1H3;1H/t11-;/m1./s1
InChIKey
HXDSVQMGMNSYNW-RFVHGSKJSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.01
TPSA
38.33
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.55
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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