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CAS 4550-72-5 1,3-Bis(4-aminophenyl)urea molecular structure lightbox
CAS RN: 4550-72-5

1,3-Bis(4-aminophenyl)urea

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250225 100mg In stock Shanghai Inquiry
Batchno.20260104 10mg In stock Shanghai Inquiry
Batchno.20260202 250mg In stock Shanghai Inquiry
Batchno.20250614 25mg In stock Shanghai Inquiry
Batchno.20260618 50mg In stock Shanghai Inquiry
Batchno.20260425 50mg / 100mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS4550-72-5
  • Purity/Analytical Methods: >99.0%
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4550-72-5 / 1,3-bis(4-aminophenyl)urea

Standard CAS: 4550-72-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4550-72-5
Multi CAS
Yes
Molecular Formula
C13H14N4O
Molecular Weight
242.280000
Exact Mass
242.116761
InChI
InChI=1S/C13H14N4O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,14-15H2,(H2,16,17,18)
InChIKey
MAPWYRGGJSHAAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
4
Molar refractivity
74.35
TPSA
93.17

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
1.6
Consensus LogP
2.1
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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