3-methyl-1-phenylurea

• ChemBase ID: 112562
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: CNC(=O)Nc1ccccc1
• Canonical SMILES: CNC(=O)Nc1ccccc1
• InChI: InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
• InChIKey: SQBHGDSDVWCPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenylurea
• IUPAC Traditional name: 1-phenyl-3-methylurea
• Synonyms: 1-METHYL-3-PHENYLUREA

Database IDs

• CAS Number: 1007-36-9
• PubChem SID: 162098306
• PubChem CID: 13880

CALCULATED PROPERTIES

• Acid pKa: 13.61572
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1010867
• LogD (pH = 7.4): 1.1010865
• Log P: 1.1010867
• Molar Refractivity: 44.4944 cm^3
• Polarizability: 16.340658 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224645

MP Biomedicals Rare Chemical collection