CAS RN: 82-93-9
CHLORCYCLIZINE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS82-93-9
- Purity/Analytical Methods: >99.0%
82-93-9 / 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
Basic Information
CAS
82-93-9
Multi CAS
No
Molecular Formula
C18H21CLN2
Molecular Weight
300.800000
Exact Mass
300.139326
InChI
InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
InChIKey
WFNAKBGANONZEQ-UHFFFAOYSA-N
Physical Properties
Melting Point
MP: 226-227 °C /CHLORCYCLIZINE HYDROCHLORIDE/
Boiling Point
137-145 °C @ 0.1-0.15 MM HG
Appearance
Oil
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
88.81
TPSA
6.48
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
4.5
Consensus LogP
3.81
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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