CAS RN: 930782-84-6
(S)-4-N-CBZ-2-HYDROXYMETHYL-PIPERAZINE -HCl
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS930782-84-6
- Purity/Analytical Methods: >99.0%
930782-84-6 / benzyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
Basic Information
CAS
930782-84-6
Multi CAS
Yes
Molecular Formula
C13H19CLN2O3
Molecular Weight
286.750000
Exact Mass
286.108420
InChI
InChI=1S/C13H18N2O3.ClH/c16-9-12-8-15(7-6-14-12)13(17)18-10-11-4-2-1-3-5-11;/h1-5,12,14,16H,6-10H2;1H/t12-;/m0./s1
InChIKey
YVHVEHPWNMUIKO-YDALLXLXSA-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
74.32
TPSA
61.8
LogP / Solubility
WLOGP
1.01
MLOGP
0.9
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-3.75
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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