![CAS 400729-14-8 Spiro[chroman-2,4′-piperidine]-HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/400729-14-8.gif)
CAS RN: 400729-14-8
Spiro[chroman-2,4′-piperidine]-HCl
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS400729-14-8
- Purity/Analytical Methods: >99.0%
400729-14-8 / spiro[3,4-dihydrochromene-2,4'-piperidine];hydrochloride
Basic Information
CAS
400729-14-8
Multi CAS
No
Molecular Formula
C13H18CLNO
Molecular Weight
239.740000
Exact Mass
239.107692
InChI
InChI=1S/C13H17NO.ClH/c1-2-4-12-11(3-1)5-6-13(15-12)7-9-14-10-8-13;/h1-4,14H,5-10H2;1H
InChIKey
WQLZATQJGJRBEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.54
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.47
TPSA
21.26
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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