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

• ChemBase ID: 287308
• Molecular Formular: C14H22ClN3O5
• Molecular Mass: 347.79458
• Monoisotopic Mass: 347.1247985
• SMILES: Cl.COc1cc(cc(OC)c1O)C(=O)OCCCCNC(=N)N
• Canonical SMILES: COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N.Cl
• InChI: InChI=1S/C14H21N3O5.ClH/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);1H
• InChIKey: GHVZIMAVDJZQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride
• IUPAC Traditional name: leonurine hydrochloride
• Synonyms: 4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate hydrochloride

Database IDs

• CAS Number: 24735-18-0
• PubChem SID: 180672839
• PubChem CID: 46837042

CALCULATED PROPERTIES

• Acid pKa: 8.420822
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.5324031
• LogD (pH = 7.4): -0.42300507
• 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

Product Information

• Purity: 95+%