CAS RN: 18440-58-9
1-chloro-1-(2-phenylhydrazono)acetone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251101 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS18440-58-9
- Purity/Analytical Methods: >99.0%
18440-58-9 / (1Z)-2-oxo-N-phenylpropanehydrazonoyl chloride
Basic Information
CAS
18440-58-9
Multi CAS
No
Molecular Formula
C9H9ClN2O
Molecular Weight
196.630000
Exact Mass
196.040341
SMILES
CC(=O)/C(=N/NC1=CC=CC=C1)/Cl
InChI
InChI=1S/C9H9ClN2O/c1-7(13)9(10)12-11-8-5-3-2-4-6-8/h2-6,11H,1H3
InChIKey
PYMVUVGFFYXCSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.03
TPSA
41.46
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
3.4
Consensus LogP
2.54
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.33
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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