CAS RN: 16956-42-6
4-Benzylsemicarbazide
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.20260504 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS16956-42-6
- Purity/Analytical Methods: >99.0%
16956-42-6 / 1-amino-3-benzylurea
Basic Information
CAS
16956-42-6
Multi CAS
No
Molecular Formula
C8H11N3O
Molecular Weight
165.190000
Exact Mass
165.090212
SMILES
C1=CC=C(C=C1)CNC(=O)NN
InChI
InChI=1S/C8H11N3O/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKey
RKOJUQGKURDYBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
46
TPSA
67.15
LogP / Solubility
WLOGP
0.36
MLOGP
0.31
XLogP3
-0.2
Consensus LogP
0.16
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-3.47
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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