CAS RN: 23098-07-9
1-Pyrrolidineacetaldehydediethylacetal
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS23098-07-9
- Purity/Analytical Methods: >99.0%
23098-07-9 / 1-(2,2-diethoxyethyl)pyrrolidine
Basic Information
CAS
23098-07-9
Multi CAS
No
Molecular Formula
C10H21NO2
Molecular Weight
187.280000
Exact Mass
187.157229
SMILES
CCOC(CN1CCCC1)OCC
InChI
InChI=1S/C10H21NO2/c1-3-12-10(13-4-2)9-11-7-5-6-8-11/h10H,3-9H2,1-2H3
InChIKey
PYFLZPWAPYSHHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
52.71
TPSA
21.7
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-1.54
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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