{[(4-methoxyphenyl)methylidene]amino}urea

• ChemBase ID: 152911
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: COc1ccc(cc1)/C=N/NC(=O)N
• Canonical SMILES: COc1ccc(cc1)/C=N/NC(=O)N
• InChI: InChI=1S/C9H11N3O2/c1-14-8-4-2-7(3-5-8)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)
• InChIKey: OGMVRNVTFDFHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4-methoxyphenyl)methylidene]amino}urea
• IUPAC Traditional name: [(4-methoxyphenyl)methylidene]aminourea
• Synonyms: 4-Methoxybenzaldehyde semicarbazone; 4-甲氧基苯甲醛缩氨基脲

Database IDs

• CAS Number: 6292-71-3
• MDL Number: MFCD00456389
• PubChem SID: 24880813; 162247054
• PubChem CID: 9574903

CALCULATED PROPERTIES

• Acid pKa: 11.87386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6176781
• LogD (pH = 7.4): 0.6177298
• Log P: 0.6177435
• Molar Refractivity: 52.7049 cm^3
• Polarizability: 19.611929 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-207 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H3COC6H4CH=N2CONH2

DETAILS

Sigma Aldrich - 575577

Packaging
1 g in glass bottle