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CAS 621-12-5 1,4-Diphenylsemicarbazide molecular structure lightbox
CAS RN: 621-12-5

1,4-Diphenylsemicarbazide

  • Product code: SSC-171143
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 621-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry

621-12-5 / 1-anilino-3-phenylurea

Standard CAS: 621-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
621-12-5
Multi CAS
Yes
Molecular Formula
C13H13N3O
Molecular Weight
227.260000
Exact Mass
227.105862
InChI
InChI=1S/C13H13N3O/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17)
InChIKey
NGZZNUMYERKSQA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
68.66
TPSA
53.16

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

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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