4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate

• ChemBase ID: 69229
• Molecular Formular: C14H21N3O5
• Molecular Mass: 311.33364
• Monoisotopic Mass: 311.14812079
• SMILES: C(=O)(c1cc(c(c(c1)OC)O)OC)OCCCCNC(=N)N
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=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-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate
• IUPAC Traditional name: leonurine
• Synonyms: Leonurine

Database IDs

• CAS Number: 24697-74-3
• PubChem SID: 162034957
• PubChem CID: 161464

CALCULATED PROPERTIES

• Acid pKa: 8.420822
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5324036
• LogD (pH = 7.4): -0.4230051
• Log P: 0.5960716
• Molar Refractivity: 91.165 cm^3
• Polarizability: 30.845528 Å^3
• Polar Surface Area: 126.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%