CAS RN: 14580-01-9
4-OXO-4-(2-PHENYLHYDRAZINO)BUTANOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250804 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS14580-01-9
- Purity/Analytical Methods: >99.0%
14580-01-9 / 4-oxo-4-(2-phenylhydrazinyl)butanoic acid
Basic Information
CAS
14580-01-9
Multi CAS
No
Molecular Formula
C10H12N2O3
Molecular Weight
208.210000
Exact Mass
208.084792
SMILES
C1=CC=C(C=C1)NNC(=O)CCC(=O)O
InChI
InChI=1S/C10H12N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)
InChIKey
MKYYUGVTLSBAPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.08
TPSA
78.43
LogP / Solubility
WLOGP
0.99
MLOGP
0.88
XLogP3
0.1
Consensus LogP
0.66
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.44
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)
-3.28
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
1.5
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