CAS RN: 828300-45-4
2S,3S-1-BOC-2-METHYL-PIPERIDINE-3-CARBOXYLIC ACID
- Product code: SSC-190872
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: >95%
- 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.
828300-45-4 / (2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
Basic Information
CAS
828300-45-4
Multi CAS
Yes
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
InChI
InChI=1S/C12H21NO4/c1-8-9(10(14)15)6-5-7-13(8)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKey
TZNCDXAIDIETKV-IUCAKERBSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.76
TPSA
66.84
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.6
Consensus LogP
1.86
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
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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