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CAS 1184996-41-5 N-Nitroso-N-(methyl-D3)-4-aminobutyric Acid molecular structure lightbox
CAS RN: 1184996-41-5

N-Nitroso-N-(methyl-D3)-4-aminobutyric Acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 2.5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1184996-41-5
  • Purity/Analytical Methods: >99.0%
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1184996-41-5 / 4-[nitroso(trideuteriomethyl)amino]butanoic acid

DTXSID50662152 | 4-[(~2~H_3_)Methyl(nitroso)amino]butanoic acid | 4-((~2~H_3_)Methyl(nitroso)amino)butanoic acid

Standard CAS: 1184996-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1184996-41-5
Multi CAS
Yes
Molecular Formula
C5H10N2O3
Molecular Weight
149.160000
Exact Mass
149.087972
SMILES
[2H]C([2H])([2H])N(CCCC(=O)O)N=O
InChI
InChI=1S/C5H10N2O3/c1-7(6-10)4-2-3-5(8)9/h2-4H2,1H3,(H,8,9)/i1D3
InChIKey
SJLBIPLIGYWGJV-FIBGUPNXSA-N
Synonyms
DTXSID50662152 4-[(~2~H_3_)Methyl(nitroso)amino]butanoic acid 4-((~2~H_3_)Methyl(nitroso)amino)butanoic acid RefChem:1069688 DTXCID60612901

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.29
TPSA
69.97

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
Consensus LogP
0.29
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-3.28

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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