CAS RN: 76259-32-0
MONOMETHACYLAMIDEETHYLENEDIAMINE HCL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS76259-32-0
- Purity/Analytical Methods: >99.0%
76259-32-0 / N-(2-aminoethyl)-2-methylprop-2-enamide;hydrochloride
Basic Information
CAS
76259-32-0
Multi CAS
No
Molecular Formula
C6H13CLN2O
Molecular Weight
164.630000
Exact Mass
164.071641
InChI
InChI=1S/C6H12N2O.ClH/c1-5(2)6(9)8-4-3-7;/h1,3-4,7H2,2H3,(H,8,9);1H
InChIKey
RUSMHXACRXXLKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.13
TPSA
55.12
LogP / Solubility
WLOGP
0.06
MLOGP
0.05
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.14
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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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