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CAS 992-59-6 Benzopurpurine 4B molecular structure lightbox
CAS RN: 992-59-6

Benzopurpurine 4B

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250914 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20251213 5g In stock Shanghai Inquiry
  • Product code: ICTB0781
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992-59-6 / disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonate

Standard CAS: 992-59-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
992-59-6
Multi CAS
Yes
Molecular Formula
C34H26N6NA2O6S2
Molecular Weight
724.700000
Exact Mass
724.115063
InChI
InChI=1S/C34H28N6O6S2.2Na/c1-19-15-21(11-13-27(19)37-39-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)35)22-12-14-28(20(2)16-22)38-40-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)36;;/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey
SUXCALIDMIIJCK-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
2
Molar refractivity
182.35
TPSA
215.88

LogP / Solubility

WLOGP
2.09
MLOGP
1.9
XLogP3
2.09
Consensus LogP
2.03
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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