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CAS 1217859-15-8 (R)-ALPHA-(2-METHYLBENZYL)-PROLINE-HCL molecular structure lightbox
CAS RN: 1217859-15-8

(R)-ALPHA-(2-METHYLBENZYL)-PROLINE-HCL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250409 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1217859-15-8
  • Purity/Analytical Methods: >99.0%
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1217859-15-8 / (2R)-2-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

Standard CAS: 1217859-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217859-15-8
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
CC1=CC=CC=C1C[C@]2(CCCN2)C(=O)O.Cl
InChI
InChI=1S/C13H17NO2.ClH/c1-10-5-2-3-6-11(10)9-13(12(15)16)7-4-8-14-13;/h2-3,5-6,14H,4,7-9H2,1H3,(H,15,16);1H/t13-;/m1./s1
InChIKey
CDBIBJDHAAXDCY-BTQNPOSSSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.73
TPSA
49.33

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.17
Consensus LogP
2.08
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.74

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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