methyl 3-carbamimidoylbenzoate hydrochloride

• ChemBase ID: 811884
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: Cl.c1(cc(ccc1)C(=O)OC)C(=N)N
• Canonical SMILES: COC(=O)c1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;/h2-5H,1H3,(H3,10,11);1H
• InChIKey: DYMXEQLOMHMOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-carbamimidoylbenzoate hydrochloride
• IUPAC Traditional name: methyl 3-carbamimidoylbenzoate hydrochloride
• Synonyms: 3-METHOXYCARBONYL BENZAMIDINE HCL

Database IDs

• CAS Number: 18219-39-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5176092
• LogD (pH = 7.4): -1.4688787
• Log P: 0.8971912
• Molar Refractivity: 59.7558 cm^3
• Polarizability: 18.448475 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%