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CAS 110952-70-0 (+/-)-COTININE-D3 molecular structure lightbox
CAS RN: 110952-70-0

(+/-)-COTININE-D3

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  • Product code: starshine_CAS110952-70-0
  • Purity/Analytical Methods: >99.0%
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110952-70-0 / 5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one

(+/-)-Cotinine-d3 | rac-Cotinine-d3 | (Rac)-Cotinine-d3

Standard CAS: 110952-70-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110952-70-0
Multi CAS
Yes
Molecular Formula
C10H12N2O
Molecular Weight
179.230000
Exact Mass
179.113793
SMILES
[2H]C([2H])([2H])N1C(CCC1=O)C2=CN=CC=C2
InChI
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/i1D3
InChIKey
UIKROCXWUNQSPJ-FIBGUPNXSA-N
Synonyms
(+/-)-Cotinine-d3 rac-Cotinine-d3 (Rac)-Cotinine-d3 5-pyridin-3-yl-1-(trideuteriomethyl)pyrrolidin-2-one Cotinine-d3

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.98
TPSA
33.2

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
-0.3
Consensus LogP
0.76
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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