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CAS 17804-49-8 PROCION RED MX-5B molecular structure lightbox
CAS RN: 17804-49-8

PROCION RED MX-5B

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250713 1g / 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei, Chongqing Inquiry
  • Product code: starshine_CAS17804-49-8
  • Purity/Analytical Methods: >99.0%
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17804-49-8 / disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonate

Standard CAS: 17804-49-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17804-49-8
Multi CAS
No
Molecular Formula
C19H10Cl2N6Na2O7S2
Molecular Weight
615.300000
Exact Mass
613.922483
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])NC4=NC(=NC(=N4)Cl)Cl)O.[Na+].[Na+]
InChI
InChI=1S/C19H12Cl2N6O7S2.2Na/c20-17-23-18(21)25-19(24-17)22-12-8-11(35(29,30)31)6-9-7-13(36(32,33)34)15(16(28)14(9)12)27-26-10-4-2-1-3-5-10;;/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25);;/q;2*+1/p-2
InChIKey
XWZDJOJCYUSIEY-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
22
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
2
Molar refractivity
125.29
TPSA
210.05

LogP / Solubility

WLOGP
-1.99
MLOGP
-1.7
XLogP3
-1.99
Consensus LogP
-1.89
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.73
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)
-7.88

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
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (85.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (85.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501

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