CAS RN: 184845-62-3
4-(o-tolyl)Piperidin-4-ol hydrochloride
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS184845-62-3
- Purity/Analytical Methods: >99.0%
184845-62-3 / 4-(2-methylphenyl)piperidin-4-ol;hydrochloride
Basic Information
CAS
184845-62-3
Multi CAS
No
Molecular Formula
C12H18ClNO
Molecular Weight
227.730000
Exact Mass
227.107692
SMILES
CC1=CC=CC=C1C2(CCNCC2)O.Cl
InChI
InChI=1S/C12H17NO.ClH/c1-10-4-2-3-5-11(10)12(14)6-8-13-9-7-12;/h2-5,13-14H,6-9H2,1H3;1H
InChIKey
MUPGUEBXZVXSCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.43
TPSA
32.26
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.99
Consensus LogP
1.91
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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