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CAS 1681-60-3 Acid Violet 3 molecular structure lightbox
CAS RN: 1681-60-3

Acid Violet 3

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251201 1g In stock Shanghai, Shandong Inquiry
Batchno.20251020 5g In stock Shandong Inquiry
  • Product code: ICTP0592
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1681-60-3 / disodium;3-[(4-aminophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate

Standard CAS: 1681-60-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1681-60-3
Multi CAS
No
Molecular Formula
C16H11N3Na2O8S2
Molecular Weight
483.400000
Exact Mass
482.978295
SMILES
C1=CC(=CC=C1N)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O.[Na+].[Na+]
InChI
InChI=1S/C16H13N3O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
BBWPEJUNPNPWJI-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
98.23
TPSA
205.6

LogP / Solubility

WLOGP
-3.94
MLOGP
-3.43
XLogP3
-3.94
Consensus LogP
-3.77
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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