CAS RN: 435275-28-8
(R)-Benzyl 3-formylpiperidine-1-carboxylate
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS435275-28-8
- Purity/Analytical Methods: >99.0%
435275-28-8 / benzyl 3-formylpiperidine-1-carboxylate
Basic Information
CAS
435275-28-8
Multi CAS
Yes
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
InChI
InChI=1S/C14H17NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2/t13-/m1/s1
InChIKey
QKGTVOXHDCVOAW-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66.99
TPSA
46.61
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 435303-34-7 5-CHLOROMETHYL-3-(4-TRIFLUOROMETHYL-PHENYL)-[1,2,4]OXADIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/435303-34-7.gif)
