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CAS 21535-44-4 6-Chloromethylmorphanthridine molecular structure lightbox
CAS RN: 21535-44-4

6-Chloromethylmorphanthridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250220 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21535-44-4
  • Purity/Analytical Methods: >99.0%
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21535-44-4 / 6-(chloromethyl)-11H-benzo[c][1]benzazepine

Standard CAS: 21535-44-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21535-44-4
Multi CAS
No
Molecular Formula
C15H12ClN
Molecular Weight
241.710000
Exact Mass
241.065827
SMILES
C1C2=CC=CC=C2C(=NC3=CC=CC=C31)CCl
InChI
InChI=1S/C15H12ClN/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15/h1-8H,9-10H2
InChIKey
IIMMHAZDMPISBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
72.61
TPSA
12.36

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
4
Consensus LogP
3.81
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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