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CAS 1426397-23-0 Cefsulodin Sodium Salt Hydrate molecular structure lightbox
CAS RN: 1426397-23-0

Cefsulodin Sodium Salt Hydrate

  • Product code: SSC-053434
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1426397-23-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1426397-23-0 / sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfonatoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrate

Standard CAS: 1426397-23-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426397-23-0
Multi CAS
No
Molecular Formula
C22H21N4NaO9S2
Molecular Weight
572.500000
Exact Mass
572.064765
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.O.[Na+]
InChI
InChI=1S/C22H20N4O8S2.Na.H2O/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);;1H2/q;+1;/p-1/t15-,17-,21-;;/m1../s1
InChIKey
XTRRFIYXAPRYES-NLFZDHTNSA-M

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
124.7
TPSA
225.21

LogP / Solubility

WLOGP
-6.06
MLOGP
-5.29
XLogP3
-6.06
Consensus LogP
-5.8
Log S (ESOL)
0.72
Class (ESOL)
Highly soluble
Log S (Ali)
0.12
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.69
Class (SILICOS-IT)
Highly 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)
-10.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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