CAS RN: 1215576-01-4
Deet-d10
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1215576-01-4
- Purity/Analytical Methods: >99.0%
1215576-01-4 / 3-methyl-N,N-bis(1,1,2,2,2-pentadeuterioethyl)benzamide
Basic Information
CAS
1215576-01-4
Multi CAS
No
Molecular Formula
C12H17NO
Molecular Weight
201.330000
Exact Mass
201.193782
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(C(=O)C1=CC=CC(=C1)C)C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2
InChIKey
MMOXZBCLCQITDF-IZUSZFKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
58.43
TPSA
20.31
LogP / Solubility
WLOGP
2.48
MLOGP
2.18
XLogP3
2
Consensus LogP
2.22
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
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