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CAS 1903-69-1 N-METHYLPIPERIDINE-4-CARBOXAMIDE molecular structure lightbox
CAS RN: 1903-69-1

N-METHYLPIPERIDINE-4-CARBOXAMIDE

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  • Product code: starshine_CAS1903-69-1
  • Purity/Analytical Methods: >99.0%
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1903-69-1 / N-methylpiperidine-4-carboxamide

Standard CAS: 1903-69-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1903-69-1
Multi CAS
No
Molecular Formula
C7H14N2O
Molecular Weight
142.200000
Exact Mass
142.110613
SMILES
CNC(=O)C1CCNCC1
InChI
InChI=1S/C7H14N2O/c1-8-7(10)6-2-4-9-5-3-6/h6,9H,2-5H2,1H3,(H,8,10)
InChIKey
QAJOLLVGOSCKGP-UHFFFAOYSA-N

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
39.66
TPSA
41.13

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.24
XLogP3
-1
Consensus LogP
-0.5
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very 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)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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