CAS RN: 1391419-55-8
(S)-4-Methoxy-3-(pyrrolidin-2-yl)benzoic acid 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.20260617 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391419-55-8
- Purity/Analytical Methods: >99.0%
1391419-55-8 / 4-methoxy-3-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
Basic Information
CAS
1391419-55-8
Multi CAS
No
Molecular Formula
C12H16ClNO3
Molecular Weight
257.710000
Exact Mass
257.081871
SMILES
COC1=C(C=C(C=C1)C(=O)O)[C@@H]2CCCN2.Cl
InChI
InChI=1S/C12H15NO3.ClH/c1-16-11-5-4-8(12(14)15)7-9(11)10-3-2-6-13-10;/h4-5,7,10,13H,2-3,6H2,1H3,(H,14,15);1H/t10-;/m0./s1
InChIKey
NXZFTRFYMBKBGP-PPHPATTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.18
TPSA
58.56
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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