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CAS 14362-31-3 CHLORCYCLIZINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 14362-31-3

CHLORCYCLIZINE HYDROCHLORIDE

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  • Product code: starshine_CAS14362-31-3
  • Purity/Analytical Methods: >99.0%
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14362-31-3 / 1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine;hydrochloride

Standard CAS: 14362-31-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14362-31-3
Multi CAS
No
Molecular Formula
C18H22Cl2N2
Molecular Weight
337.300000
Exact Mass
336.116004
SMILES
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl
InChI
InChI=1S/C18H21ClN2.ClH/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;1H
InChIKey
MSIJLVMSKDXAQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.06
TPSA
6.48

LogP / Solubility

WLOGP
4.1
MLOGP
3.62
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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