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CAS 1973503-48-8 2-(2-(2-(2-(Nitrooxy)ethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 1973503-48-8

2-(2-(2-(2-(Nitrooxy)ethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate

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Batchno.20250130 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1973503-48-8
  • Purity/Analytical Methods: >99.0%
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1973503-48-8 / 2-[2-[2-(2-nitrooxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

Standard CAS: 1973503-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1973503-48-8
Multi CAS
No
Molecular Formula
C15H23NO9S
Molecular Weight
393.400000
Exact Mass
393.109352
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCO[N+](=O)[O-]
InChI
InChI=1S/C15H23NO9S/c1-14-2-4-15(5-3-14)26(19,20)25-13-11-23-9-7-21-6-8-22-10-12-24-16(17)18/h2-5H,6-13H2,1H3
InChIKey
ASDJZXSKXRNBTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
15
H-bond acceptors
9
Molar refractivity
89.72
TPSA
123.43

LogP / Solubility

WLOGP
0.96
MLOGP
0.87
XLogP3
1.3
Consensus LogP
1.04
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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