CAS RN: 2375423-99-5
1-Piperazinecarboxylic acid, 5-(hydroxymethyl)-2-methyl-, 1,1-dimethylethyl ester, (2R,5S)-
- Product code: SSC-115493
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2375423-99-5 / tert-butyl 5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
Basic Information
CAS
2375423-99-5
Multi CAS
No
Molecular Formula
C11H22N2O3
Molecular Weight
230.300000
Exact Mass
230.163043
SMILES
CC1CNC(CN1C(=O)OC(C)(C)C)CO
InChI
InChI=1S/C11H22N2O3/c1-8-5-12-9(7-14)6-13(8)10(15)16-11(2,3)4/h8-9,12,14H,5-7H2,1-4H3
InChIKey
OCHKRKFPKUAHGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.28
TPSA
61.8
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.3
Consensus LogP
0.46
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
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
No
Synthetic Accessibility
2.5
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