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CAS 139912-32-6 (3Z)-3-amino-3-(hydroxyimino)propanamide molecular structure lightbox
CAS RN: 139912-32-6

(3Z)-3-amino-3-(hydroxyimino)propanamide

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Batchno.20260608 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS139912-32-6
  • Purity/Analytical Methods: >99.0%
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139912-32-6 / (3Z)-3-amino-3-hydroxyiminopropanamide

Standard CAS: 139912-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139912-32-6
Multi CAS
No
Molecular Formula
C3H7N3O2
Molecular Weight
117.110000
Exact Mass
117.053826
SMILES
C(/C(=N/O)/N)C(=O)N
InChI
InChI=1S/C3H7N3O2/c4-2(6-8)1-3(5)7/h8H,1H2,(H2,4,6)(H2,5,7)
InChIKey
GEVNGLBVTSTVSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
27.22
TPSA
101.7

LogP / Solubility

WLOGP
-1.39
MLOGP
-1.23
XLogP3
-1.6
Consensus LogP
-1.41
Log S (ESOL)
0.44
Class (ESOL)
Highly soluble
Log S (Ali)
0.48
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.49
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)
-4.42

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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