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CAS 1111-72-4 CARBON-13C DIOXIDE molecular structure lightbox
CAS RN: 1111-72-4

CARBON-13C DIOXIDE

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  • Product code: starshine_CAS1111-72-4
  • Purity/Analytical Methods: >99.0%
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1111-72-4 / (113C)methanedione

carbon dioxide | carbonic anhydride | carbonic acid gas

Standard CAS: 1111-72-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1111-72-4
Multi CAS
Yes
Molecular Formula
CO2
Molecular Weight
45.002000
Exact Mass
44.993184
SMILES
[13C](=O)=O
InChI
InChI=1S/CO2/c2-1-3/i1+1
InChIKey
CURLTUGMZLYLDI-OUBTZVSYSA-N
Synonyms
carbon dioxide carbonic anhydride carbonic acid gas Carbonic acid anhydride methanedione

Computed Properties

Structural Parameters

Heavy atom count
3
H-bond acceptors
2
Molar refractivity
5.01
TPSA
34.14

LogP / Solubility

WLOGP
-0.58
MLOGP
-0.53
XLogP3
0.9
Consensus LogP
-0.07
Log S (ESOL)
0.25
Class (ESOL)
Highly soluble
Log S (Ali)
0.5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.54
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

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

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