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CAS 12217-80-0 Disperse Blue 60 molecular structure lightbox
CAS RN: 12217-80-0

Disperse Blue 60

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  • Product code: starshine_CAS12217-80-0
  • Purity/Analytical Methods: >99.0%
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12217-80-0 / 4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone

Standard CAS: 12217-80-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
12217-80-0
Multi CAS
No
Molecular Formula
C20H17N3O5
Molecular Weight
379.400000
Exact Mass
379.116821
SMILES
COCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3
InChIKey
WBCXRDHKXHADQF-UHFFFAOYSA-N

Physical Properties

Physical Description
Pellets or Large Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
109.72
TPSA
134.48

LogP / Solubility

WLOGP
0.46
MLOGP
0.43
XLogP3
1.8
Consensus LogP
0.9
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.7

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (25.8%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (21.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (22.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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