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CAS 18004-58-5 C-ANTHRACEN-9-YL-METHYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 18004-58-5

C-ANTHRACEN-9-YL-METHYLAMINE HYDROCHLORIDE

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 100mg Out of stock Inquiry
Batchno.20260114 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20260409 1g Out of stock Inquiry
Batchno.20251119 250mg Out of stock Inquiry
  • Product code: starshine_CAS18004-58-5
  • Purity/Analytical Methods: >99.0%
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18004-58-5 / anthracen-9-ylmethanamine;hydrochloride

Standard CAS: 18004-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18004-58-5
Multi CAS
No
Molecular Formula
C15H14ClN
Molecular Weight
243.730000
Exact Mass
243.081477
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CN.Cl
InChI
InChI=1S/C15H13N.ClH/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;/h1-9H,10,16H2;1H
InChIKey
WYAPSIOWXSDTNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
14
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
76.59
TPSA
26.02

LogP / Solubility

WLOGP
3.87
MLOGP
3.41
XLogP3
3.87
Consensus LogP
3.72
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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)
-1.46

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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