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CAS 1400191-52-7 DBCO-sulfo-NHS ester molecular structure lightbox
CAS RN: 1400191-52-7

DBCO-sulfo-NHS ester

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7 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251210 25mg In stock Inquiry
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Batchno.20250731 100mg In stock Shanghai Inquiry
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Batchno.20250913 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1400191-52-7
  • Purity/Analytical Methods: >99.0%
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1400191-52-7 / sodium 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

Standard CAS: 1400191-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400191-52-7
Multi CAS
No
Molecular Formula
C25H21N2NaO8S
Molecular Weight
532.500000
Exact Mass
532.091631
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C25H22N2O8S.Na/c28-22(11-5-6-12-24(30)35-27-23(29)15-21(25(27)31)36(32,33)34)26-16-19-9-2-1-7-17(19)13-14-18-8-3-4-10-20(18)26;/h1-4,7-10,21H,5-6,11-12,15-16H2,(H,32,33,34);/q;+1/p-1
InChIKey
QXKHPYSXPCJSPR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
124.57
TPSA
141.19

LogP / Solubility

WLOGP
-1.37
MLOGP
-1.17
XLogP3
-1.37
Consensus LogP
-1.3
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-6.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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