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CAS 2185-86-6 Basic Blue 11 molecular structure lightbox
CAS RN: 2185-86-6

Basic Blue 11

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260317 25g In stock Shanghai, Shandong Inquiry
Batchno.20260508 5g In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS2185-86-6
  • Purity/Analytical Methods: >99.0%
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2185-86-6 / [4-[bis[4-(dimethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium chloride

Standard CAS: 2185-86-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2185-86-6
Multi CAS
No
Molecular Formula
C29H32ClN3
Molecular Weight
458.000000
Exact Mass
457.228476
SMILES
CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]
InChI
InChI=1S/C29H31N3.ClH/c1-6-30-28-20-19-27(25-9-7-8-10-26(25)28)29(21-11-15-23(16-12-21)31(2)3)22-13-17-24(18-14-22)32(4)5;/h7-20H,6H2,1-5H3;1H
InChIKey
JEVGKYBUANQAKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
138.65
TPSA
20.45

LogP / Solubility

WLOGP
1.24
MLOGP
1.12
XLogP3
1.24
Consensus LogP
1.2
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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