CAS RN: 1261231-02-0
2-(5-Chloro-pyrimidin-2-yloxymethyl)-piperidine-1-carboxylic acid tert-butyl ester
- Product code: SSC-032408
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1261231-02-0 / tert-butyl 2-[(5-chloropyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
Basic Information
CAS
1261231-02-0
Multi CAS
No
Molecular Formula
C15H22ClN3O3
Molecular Weight
327.800000
Exact Mass
327.134969
SMILES
CC(C)(C)OC(=O)N1CCCCC1COC2=NC=C(C=N2)Cl
InChI
InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-7-5-4-6-12(19)10-21-13-17-8-11(16)9-18-13/h8-9,12H,4-7,10H2,1-3H3
InChIKey
VREPESOSHHPXBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
83.12
TPSA
64.55
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.9
Consensus LogP
3.04
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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