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CAS 1821017-46-2 Methyltetrazine-Sulfo-NHS Ester molecular structure lightbox
CAS RN: 1821017-46-2

Methyltetrazine-Sulfo-NHS Ester

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3 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS1821017-46-2
  • Purity/Analytical Methods: >99.0%
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1821017-46-2 / sodium 1-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

Standard CAS: 1821017-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821017-46-2
Multi CAS
No
Molecular Formula
C15H12N5NaO7S
Molecular Weight
429.300000
Exact Mass
429.035513
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)CC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C15H13N5O7S.Na/c1-8-16-18-14(19-17-8)10-4-2-9(3-5-10)6-13(22)27-20-12(21)7-11(15(20)23)28(24,25)26;/h2-5,11H,6-7H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKey
DSVIJQIFAWOGME-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
11
Molar refractivity
87.55
TPSA
172.44

LogP / Solubility

WLOGP
-4.08
MLOGP
-3.56
XLogP3
-4.08
Consensus LogP
-3.91
Log S (ESOL)
0.09
Class (ESOL)
Highly soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.34
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)
-8.24

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
3

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