CAS RN: 1192491-61-4

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  • Product code: starshine_CAS1192491-61-4
  • Purity/Analytical Methods: >99.0%
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1192491-61-4 / sodium [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

Avibactam sodium | Avibactam Sodium Salt | Avibactam sodium [USAN]

Standard CAS: 1192491-61-4 Multi CAS: Yes

Basic Information

CAS
1192491-61-4
Multi CAS
Yes
Molecular Formula
C7H10N3NaO6S
Molecular Weight
287.230000
Exact Mass
287.018801
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]
InChI
InChI=1S/C7H11N3O6S.Na/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15;/h4-5H,1-3H2,(H2,8,11)(H,13,14,15);/q;+1/p-1/t4-,5+;/m1./s1
InChIKey
RTCIKUMODPANKX-JBUOLDKXSA-M
Synonyms
Avibactam sodium Avibactam Sodium Salt Avibactam sodium [USAN] 9V824P8TAI AVIBACTAM SODIUM [JAN]

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
50.73
TPSA
133.07

LogP / Solubility

WLOGP
-4.86
MLOGP
-4.27
XLogP3
-4.86
Consensus LogP
-4.66
Log S (ESOL)
1.64
Class (ESOL)
Highly soluble
Log S (Ali)
1.6
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.15
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)
-7.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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