[(E)-[1-(4-methoxyphenyl)ethylidene]amino]urea

• ChemBase ID: 41069
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N(=C(\c1ccc(cc1)OC)/C)/NC(=O)N
• Canonical SMILES: COc1ccc(cc1)/C(=N/NC(=O)N)/C
• InChI: InChI=1S/C10H13N3O2/c1-7(12-13-10(11)14)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,11,13,14)/b12-7+
• InChIKey: BDWNPKPUKNYIOF-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[1-(4-methoxyphenyl)ethylidene]amino]urea
• IUPAC Traditional name: (E)-[1-(4-methoxyphenyl)ethylidene]aminourea
• Synonyms: 2-[1-(4-Methoxyphenyl)ethylidene]-1-hydrazinecarboxamide

Database IDs

• CAS Number: 717-14-6
• MDL Number: MFCD01017501
• PubChem SID: 162045832
• PubChem CID: 5465094

CALCULATED PROPERTIES

• Acid pKa: 11.826962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46284798
• LogD (pH = 7.4): 0.46287382
• Log P: 0.4628887
• Molar Refractivity: 56.5237 cm^3
• Polarizability: 21.44505 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%