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CAS 3230-23-7 4-Ethylpiperidine molecular structure lightbox
CAS RN: 3230-23-7

4-Ethylpiperidine

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3230-23-7 / 4-ethylpiperidine

4-Ethylpiperidine | EINECS 221-766-4 | DTXSID60186036

Standard CAS: 3230-23-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
3230-23-7
Multi CAS
Yes
Molecular Formula
C7H15N
Molecular Weight
113.200000
Exact Mass
113.120449
SMILES
CCC1CCNCC1
InChI
InChI=1S/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3
InChIKey
KWHPWBXOLZTZMJ-UHFFFAOYSA-N
Synonyms
4-Ethylpiperidine EINECS 221-766-4 DTXSID60186036 NSC 211473 RefChem:522887

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.88
TPSA
12.03

LogP / Solubility

WLOGP
1.4
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.41
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
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)
-2.42

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (66.7%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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