4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase ID: 128036
• Molecular Formular: C14H21N3O5
• Molecular Mass: 311.33364
• Monoisotopic Mass: 311.14812079
• SMILES: O=C(OCCCCN=C(N)N)c1cc(OC)c(O)c(OC)c1
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)OCCCCN=C(N)N
• InChI: InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
• InChIKey: WNGSUWLDMZFYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC Traditional name: leonurine
• Synonyms: Leonurine

Database IDs

• CAS Number: 24697-74-3
• MDL Number: MFCD09839432
• PubChem SID: 162222352
• PubChem CID: 161464
• Chemspider ID: 141828
• KEGG ID: C16985
• Wikipedia Title: Leonurine

CALCULATED PROPERTIES

• Acid pKa: 8.420625
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5862855
• LogD (pH = 7.4): -0.47666815
• Log P: 0.5354692
• Molar Refractivity: 80.8722 cm^3
• Polarizability: 30.845528 Å^3
• Polar Surface Area: 129.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%