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CAS 201467-81-4 N33-TEG-COOH molecular structure lightbox
CAS RN: 201467-81-4

N33-TEG-COOH

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  • Product code: starshine_CAS201467-81-4
  • Purity/Analytical Methods: >99.0%
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201467-81-4 / 2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetic acid

Standard CAS: 201467-81-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201467-81-4
Multi CAS
No
Molecular Formula
C10H19N3O6
Molecular Weight
277.270000
Exact Mass
277.127385
SMILES
C(COCCOCCOCCOCC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C10H19N3O6/c11-13-12-1-2-16-3-4-17-5-6-18-7-8-19-9-10(14)15/h1-9H2,(H,14,15)
InChIKey
YHTABJLSZLHRFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.9
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
1
Molar refractivity
64.92
TPSA
122.98

LogP / Solubility

WLOGP
0.45
MLOGP
0.4
XLogP3
0.1
Consensus LogP
0.32
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-4.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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