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CAS 129306-06-5 (E)-5-benzyl-7-(hydroxyimino)-5-azaspiro[2.4]heptan-4-one molecular structure lightbox
CAS RN: 129306-06-5

(E)-5-benzyl-7-(hydroxyimino)-5-azaspiro[2.4]heptan-4-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129306-06-5
  • Purity/Analytical Methods: >99.0%
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129306-06-5 / (7Z)-5-benzyl-7-hydroxyimino-5-azaspiro[2.4]heptan-4-one

Standard CAS: 129306-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129306-06-5
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
C1CC12/C(=N/O)/CN(C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H14N2O2/c16-12-13(6-7-13)11(14-17)9-15(12)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2/b14-11-
InChIKey
IIEDFFXQMZVILI-KAMYIIQDSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.75
TPSA
52.9

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.96

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
2.5

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