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CAS 108168-88-3 N-tert-butyl-2-cyanoacetamide molecular structure lightbox
CAS RN: 108168-88-3

N-tert-butyl-2-cyanoacetamide

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  • Product code: starshine_CAS108168-88-3
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108168-88-3 / N-tert-butyl-2-cyanoacetamide

N-tert-butyl-2-cyanoacetamide | RefChem:831139 | 984-778-5

Standard CAS: 108168-88-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108168-88-3
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
CC(C)(C)NC(=O)CC#N
InChI
InChI=1S/C7H12N2O/c1-7(2,3)9-6(10)4-5-8/h4H2,1-3H3,(H,9,10)
InChIKey
DVQYNHDOQWPSTR-UHFFFAOYSA-N
Synonyms
N-tert-butyl-2-cyanoacetamide RefChem:831139 984-778-5 N-(tert-butyl)-2-cyanoacetamide MFCD01351088

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.13
TPSA
52.89

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.4
Consensus LogP
0.64
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
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)
-3

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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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