CAS RN: 18747-42-7
1-(1-Methyl-2-piperidinyl)acetone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS18747-42-7
- Purity/Analytical Methods: >99.0%
18747-42-7 / 1-(1-methylpiperidin-2-yl)propan-2-one
Basic Information
CAS
18747-42-7
Multi CAS
No
Molecular Formula
C9H17NO
Molecular Weight
155.240000
Exact Mass
155.131014
SMILES
CC(=O)CC1CCCCN1C
InChI
InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3
InChIKey
TYHJMEIBGDDCPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.57
TPSA
20.31
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
0.8
Consensus LogP
1.17
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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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