CAS RN: 64091-90-3
4-(methylnitrosamino)-4-(3-pyridyl)butanal
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS64091-90-3
- Purity/Analytical Methods: >99.0%
64091-90-3 / N-methyl-N-(4-oxo-1-pyridin-3-ylbutyl)nitrous amide
Basic Information
CAS
64091-90-3
Multi CAS
Yes
Molecular Formula
C10H13N3O2
Molecular Weight
207.230000
Exact Mass
207.100777
InChI
InChI=1S/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3
InChIKey
FRJHUNPWTKLYGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
55.83
TPSA
62.63
LogP / Solubility
WLOGP
1.72
MLOGP
1.51
XLogP3
0.4
Consensus LogP
1.21
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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