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CAS 204451-47-8 L-ASPARAGINE-AMINE-15N MONOHYDRATE molecular structure lightbox
CAS RN: 204451-47-8

L-ASPARAGINE-AMINE-15N MONOHYDRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250806 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS204451-47-8
  • Purity/Analytical Methods: >99.0%
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204451-47-8 / (2S)-4-amino-2-(15N)azanyl-4-oxobutanoic acid;hydrate

Standard CAS: 204451-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204451-47-8
Multi CAS
No
Molecular Formula
C4H10N2O4
Molecular Weight
151.130000
Exact Mass
151.061092
SMILES
C([C@@H](C(=O)O)[15NH2])C(=O)N.O
InChI
InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m0./s1/i6+1;
InChIKey
RBMGJIZCEWRQES-UEFLAVRISA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
33.04
TPSA
137.91

LogP / Solubility

WLOGP
-2.55
MLOGP
-2.25
XLogP3
-2.55
Consensus LogP
-2.45
Log S (ESOL)
1.03
Class (ESOL)
Highly soluble
Log S (Ali)
1.05
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.12
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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