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CAS 13142-61-5 3-NITROPHENYLUREA molecular structure lightbox
CAS RN: 13142-61-5

3-NITROPHENYLUREA

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250427 10g Out of stock Inquiry
Batchno.20250414 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250313 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250108 5g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS13142-61-5
  • Purity/Analytical Methods: >99.0%
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13142-61-5 / (3-nitrophenyl)urea

Standard CAS: 13142-61-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13142-61-5
Multi CAS
No
Molecular Formula
C7H7N3O3
Molecular Weight
181.150000
Exact Mass
181.048741
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)N
InChI
InChI=1S/C7H7N3O3/c8-7(11)9-5-2-1-3-6(4-5)10(12)13/h1-4H,(H3,8,9,11)
InChIKey
UUIRARUHMZIJCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.3
TPSA
98.26

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501

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