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CAS 116140-49-9 3-Methylpiperidine-3-carboxylic acid molecular structure lightbox
CAS RN: 116140-49-9

3-Methylpiperidine-3-carboxylic acid

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  • Product code: starshine_CAS116140-49-9
  • Purity/Analytical Methods: >99.0%
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116140-49-9 / 3-methylpiperidine-3-carboxylic acid

3-Methylpiperidine-3-carboxylic acid | DTXSID30593596 | RefChem:281198

Standard CAS: 116140-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116140-49-9
Multi CAS
Yes
Molecular Formula
C7H13NO2
Molecular Weight
143.180000
Exact Mass
143.094629
SMILES
CC1(CCCNC1)C(=O)O
InChI
InChI=1S/C7H13NO2/c1-7(6(9)10)3-2-4-8-5-7/h8H,2-5H2,1H3,(H,9,10)
InChIKey
DEMOKNSWMVAJPZ-UHFFFAOYSA-N
Synonyms
3-Methylpiperidine-3-carboxylic acid DTXSID30593596 RefChem:281198 DTXCID70544360 3-Piperidinecarboxylic acid, 3-methyl-

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.85
TPSA
49.33

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
-2.1
Consensus LogP
-0.41
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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