[email protected]
CAS 104869-31-0 NF 023 molecular structure lightbox
CAS RN: 104869-31-0

NF 023

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250917 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104869-31-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

104869-31-0 / hexasodium;8-[[3-[[3-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

NF-023 | 1,3,5-trisodium 8-((3-(((3-((4,6,8-tris((sodiooxy)sulfonyl)naphthalen-1-yl)carbamoyl)phenyl)carbamoyl)amino)benzene)amido)naphthalene-1,3,5-trisulfonate | RefChem:165618

Standard CAS: 104869-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104869-31-0
Multi CAS
Yes
Molecular Formula
C35H20N4Na6O21S6
Molecular Weight
1162.900000
Exact Mass
1161.833046
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C35H26N4O21S6.6Na/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60;;;;;;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;;/q;6*+1/p-6
InChIKey
FMQURVHYTBGYSQ-UHFFFAOYSA-H
Synonyms
NF-023 1,3,5-trisodium 8-((3-(((3-((4,6,8-tris((sodiooxy)sulfonyl)naphthalen-1-yl)carbamoyl)phenyl)carbamoyl)amino)benzene)amido)naphthalene-1,3,5-trisulfonate RefChem:165618 NF023 NF 023

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
32
Rotatable bonds
12
H-bond acceptors
21
H-bond donors
4
Molar refractivity
217.11
TPSA
442.53

LogP / Solubility

WLOGP
-16.41
MLOGP
-14.33
XLogP3
-16.41
Consensus LogP
-15.72
Log S (ESOL)
3.75
Class (ESOL)
Highly soluble
Log S (Ali)
2.75
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.96
Class (SILICOS-IT)
Highly 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)
-21.46

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us