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CAS 1217751-87-5 (2R,4S)-2-hydroxyMethyl-4-CBZ-aMino Pyrrolidine-HCl molecular structure lightbox
CAS RN: 1217751-87-5

(2R,4S)-2-hydroxyMethyl-4-CBZ-aMino Pyrrolidine-HCl

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251003 100mg Out of stock Inquiry
Batchno.20250703 250mg Out of stock Inquiry
  • Product code: starshine_CAS1217751-87-5
  • Purity/Analytical Methods: >99.0%
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1217751-87-5 / benzyl N-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate;hydrochloride

Standard CAS: 1217751-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217751-87-5
Multi CAS
No
Molecular Formula
C13H19ClN2O3
Molecular Weight
286.750000
Exact Mass
286.108420
SMILES
C1[C@@H](CN[C@H]1CO)NC(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H18N2O3.ClH/c16-8-12-6-11(7-14-12)15-13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,14,16H,6-9H2,(H,15,17);1H/t11-,12+;/m0./s1
InChIKey
JLVANPPTBNGFRW-ZVWHLABXSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
74.29
TPSA
70.59

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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