CAS RN: 1279038-54-8
(2S,4S)-1-Cbz-2-HydroxyMethyl-4-aMinopyrrolidine hydrochloride
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1279038-54-8
- Purity/Analytical Methods: >99.0%
1279038-54-8 / benzyl (2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
Basic Information
CAS
1279038-54-8
Multi CAS
No
Molecular Formula
C13H19ClN2O3
Molecular Weight
286.750000
Exact Mass
286.108420
SMILES
C1[C@@H](CN([C@@H]1CO)C(=O)OCC2=CC=CC=C2)N.Cl
InChI
InChI=1S/C13H18N2O3.ClH/c14-11-6-12(8-16)15(7-11)13(17)18-9-10-4-2-1-3-5-10;/h1-5,11-12,16H,6-9,14H2;1H/t11-,12-;/m0./s1
InChIKey
LCLNJVMWXFRKOG-FXMYHANSSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.05
TPSA
75.79
LogP / Solubility
WLOGP
1.14
MLOGP
1.01
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-3.66
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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