CAS RN: 854828-87-8
1-Methyl-1,4-diazepan-5-one hydrochloride
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS854828-87-8
- Purity/Analytical Methods: >99.0%
854828-87-8 / 1-methyl-1,4-diazepan-5-one;hydrochloride
Basic Information
CAS
854828-87-8
Multi CAS
No
Molecular Formula
C6H13CLN2O
Molecular Weight
164.630000
Exact Mass
164.071641
InChI
InChI=1S/C6H12N2O.ClH/c1-8-4-2-6(9)7-3-5-8;/h2-5H2,1H3,(H,7,9);1H
InChIKey
RLLQETHLAUCYJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.37
TPSA
32.34
LogP / Solubility
WLOGP
-0.14
MLOGP
-0.13
XLogP3
-0.14
Consensus LogP
-0.14
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
Class (SILICOS-IT)
Very 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)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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