![CAS 135-87-5 1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidinium chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/135-87-5.gif)
CAS RN: 135-87-5
1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperidinium chloride
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS135-87-5
- Purity/Analytical Methods: >99.0%
135-87-5 / 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;hydrochloride
Basic Information
CAS
135-87-5
Multi CAS
No
Molecular Formula
C14H20ClNO2
Molecular Weight
269.770000
Exact Mass
269.118257
SMILES
C1CCN(CC1)CC2COC3=CC=CC=C3O2.Cl
InChI
InChI=1S/C14H19NO2.ClH/c1-4-8-15(9-5-1)10-12-11-16-13-6-2-3-7-14(13)17-12;/h2-3,6-7,12H,1,4-5,8-11H2;1H
InChIKey
BITRJBQGQMGGQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.89
TPSA
21.7
LogP / Solubility
WLOGP
2.73
MLOGP
2.41
XLogP3
2.73
Consensus LogP
2.62
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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