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 |
1204176-45-3 / methyl N-(4-methylpiperidin-3-yl)carbamate
METHYL (4-METHYLPIPERIDIN-3-YL)CARBAMATE | Methyl (4-Methyl-3-piperidyl)carbamate | Methyl ((3R,4R)-rel-4-methylpiperidin-3-yl)carbamate
Basic Information
CAS
1204176-45-3
Multi CAS
No
Molecular Formula
C8H16N2O2
Molecular Weight
172.220000
Exact Mass
172.121178
SMILES
CC1CCNCC1NC(=O)OC
InChI
InChI=1S/C8H16N2O2/c1-6-3-4-9-5-7(6)10-8(11)12-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKey
PKLKJOHNINGLAQ-UHFFFAOYSA-N
Synonyms
METHYL (4-METHYLPIPERIDIN-3-YL)CARBAMATE
Methyl (4-Methyl-3-piperidyl)carbamate
Methyl ((3R,4R)-rel-4-methylpiperidin-3-yl)carbamate
SCHEMBL1504524
Carbamic acid, [(3R,4R)-4-methyl-3-piperidinyl]-, methyl ester, rel-
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.98
TPSA
50.36
LogP / Solubility
WLOGP
0.34
MLOGP
0.3
XLogP3
0.5
Consensus LogP
0.38
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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