CAS RN: 762-84-5
N-TERT-BUTYLACETAMIDE
Product Availability
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5 package records4 with current stock2 grade groups
- Product code: starshine_CAS762-84-5
- Purity/Analytical Methods: >99.0%
762-84-5 / N-tert-butylacetamide
Basic Information
CAS
762-84-5
Multi CAS
Yes
Molecular Formula
C6H13NO
Molecular Weight
115.170000
Exact Mass
115.099714
InChI
InChI=1S/C6H13NO/c1-5(8)7-6(2,3)4/h1-4H3,(H,7,8)
InChIKey
ACYFWRHALJTSCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.57
TPSA
29.1
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
0.5
Consensus LogP
0.74
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
