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CAS 13063-04-2 Nitidine chloride molecular structure lightbox
CAS RN: 13063-04-2

Nitidine chloride

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9 package records9 with current stock2 grade groups
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Batchno.20250731 100mg In stock Shanghai Inquiry
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Batchno.20250628 1g In stock Shanghai Inquiry
Batchno.20250607 1mg In stock Shanghai Inquiry
Batchno.20250222 250mg In stock Shanghai, Shenzhen Inquiry
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Batchno.20260411 20mg In stock Shanghai, Shandong Inquiry
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  • Product code: starshine_CAS13063-04-2
  • Purity/Analytical Methods: >99.0%
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13063-04-2 / 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium chloride

Standard CAS: 13063-04-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13063-04-2
Multi CAS
No
Molecular Formula
C21H18ClNO4
Molecular Weight
383.800000
Exact Mass
383.092436
SMILES
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC.[Cl-]
InChI
InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1
InChIKey
QLDAACVSUMUMOR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
99.36
TPSA
40.8

LogP / Solubility

WLOGP
0.72
MLOGP
0.66
XLogP3
0.72
Consensus LogP
0.7
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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