CAS RN: 10478-42-9
N-NITROSO-N-METHYL-3-AMINOPROPIONIC ACID
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS10478-42-9
- Purity/Analytical Methods: >99.0%
10478-42-9 / 3-[methyl(nitroso)amino]propanoic acid
3-(N-Nitroso-N-methylamino)propionic acid | 3GDQ24CJD0 | beta-Alanine, N-methyl-N-nitroso-
Basic Information
CAS
10478-42-9
Multi CAS
Yes
Molecular Formula
C4H8N2O3
Molecular Weight
132.120000
Exact Mass
132.053492
SMILES
CN(CCC(=O)O)N=O
InChI
InChI=1S/C4H8N2O3/c1-6(5-9)3-2-4(7)8/h2-3H2,1H3,(H,7,8)
InChIKey
JZVIGHIXBBLOEB-UHFFFAOYSA-N
Synonyms
3-(N-Nitroso-N-methylamino)propionic acid
3GDQ24CJD0
beta-Alanine, N-methyl-N-nitroso-
DTXSID50146725
3-(Methylnitrosoamino)propanoic Acid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.68
TPSA
69.97
LogP / Solubility
WLOGP
0.07
MLOGP
0.06
XLogP3
-0.3
Consensus LogP
-0.06
Log S (ESOL)
-0.44
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.06
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)
-3.47
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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