CAS RN: 19395-40-5
alpha-Phenyl-2-piperidineacetic acid hydrochloride
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS19395-40-5
- Purity/Analytical Methods: >99.0%
19395-40-5 / 2-phenyl-2-piperidin-2-ylacetic acid;hydrochloride
Basic Information
CAS
19395-40-5
Multi CAS
No
Molecular Formula
C13H18ClNO2
Molecular Weight
255.740000
Exact Mass
255.102607
SMILES
C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O.Cl
InChI
InChI=1S/C13H17NO2.ClH/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11;/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16);1H
InChIKey
SCUMDQFFZZGUQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.71
TPSA
49.33
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.42
Consensus LogP
2.33
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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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