CAS RN: 1852497-07-4
(4-(4-amino-3-methylphenyl)piperidin-1-yl)(cyclopropyl)methanone
- Product code: SSC-085741
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1852497-07-4 / [4-(4-amino-3-methylphenyl)piperidin-1-yl]-cyclopropylmethanone
Basic Information
CAS
1852497-07-4
Multi CAS
No
Molecular Formula
C16H22N2O
Molecular Weight
258.360000
Exact Mass
258.173213
SMILES
CC1=C(C=CC(=C1)C2CCN(CC2)C(=O)C3CC3)N
InChI
InChI=1S/C16H22N2O/c1-11-10-14(4-5-15(11)17)12-6-8-18(9-7-12)16(19)13-2-3-13/h4-5,10,12-13H,2-3,6-9,17H2,1H3
InChIKey
IMTLECOSKPMJEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.87
TPSA
46.33
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.1
Consensus LogP
2.39
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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