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CAS 1977-10-2 loxapine molecular structure lightbox
CAS RN: 1977-10-2

loxapine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 100mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1977-10-2
  • Purity/Analytical Methods: >99.0%
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1977-10-2 / 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

Standard CAS: 1977-10-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1977-10-2
Multi CAS
No
Molecular Formula
C18H18ClN3O
Molecular Weight
327.800000
Exact Mass
327.113840
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey
XJGVXQDUIWGIRW-UHFFFAOYSA-N

Physical Properties

Melting Point
109-111 °C 109-110 °C 109 - 110 °C
Physical Description
Solid
Appearance
Pale yellowish crystals from petroleum ether
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
93.24
TPSA
28.07

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-2.04

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
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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