3-amino-1-[(3-methoxyphenyl)methoxy]urea

• ChemBase ID: 41183
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: C(=O)(NOCc1cc(OC)ccc1)NN
• Canonical SMILES: NNC(=O)NOCc1cccc(c1)OC
• InChI: InChI=1S/C9H13N3O3/c1-14-8-4-2-3-7(5-8)6-15-12-9(13)11-10/h2-5H,6,10H2,1H3,(H2,11,12,13)
• InChIKey: YVYMSKZLKHDLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(3-methoxyphenyl)methoxy]urea
• IUPAC Traditional name: 3-amino-1-[(3-methoxyphenyl)methoxy]urea
• Synonyms: N-[(3-Methoxybenzyl)oxy]-1-hydrazinecarboxamide

Database IDs

• MDL Number: MFCD03791211
• PubChem SID: 162045946
• PubChem CID: 2763838

CALCULATED PROPERTIES

• Acid pKa: 10.746045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27983075
• LogD (pH = 7.4): 0.28107968
• Log P: 0.28127128
• Molar Refractivity: 54.9494 cm^3
• Polarizability: 21.03483 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%