CAS RN: 142009-99-2
4-Benzylaminocyclohexanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS142009-99-2
- Purity/Analytical Methods: >99.0%
142009-99-2 / 4-(benzylamino)cyclohexan-1-one
Basic Information
CAS
142009-99-2
Multi CAS
No
Molecular Formula
C13H17NO
Molecular Weight
203.280000
Exact Mass
203.131014
SMILES
C1CC(=O)CCC1NCC2=CC=CC=C2
InChI
InChI=1S/C13H17NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
InChIKey
NMCDGVLRNAILQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.54
TPSA
29.1
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
1.5
Consensus LogP
1.93
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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