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CAS 187752-72-3 cis-1-(tert-Butoxycarbonyl)-4-methylpiperidine-2-carboxylic acid molecular structure lightbox
CAS RN: 187752-72-3

cis-1-(tert-Butoxycarbonyl)-4-methylpiperidine-2-carboxylic acid

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Batchno.20250419 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS187752-72-3
  • Purity/Analytical Methods: >99.0%
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187752-72-3 / (2S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

Standard CAS: 187752-72-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
187752-72-3
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
C[C@@H]1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-8-5-6-13(9(7-8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
InChIKey
LTNNUMKAWAGPIS-BDAKNGLRSA-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
2
Consensus LogP
1.99
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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