methyl 4-{[(2-aminoethyl)amino]methyl}benzoate dihydrochloride

• ChemBase ID: 271275
• Molecular Formular: C11H18Cl2N2O2
• Molecular Mass: 281.17882
• Monoisotopic Mass: 280.07453319
• SMILES: C(=O)(c1ccc(cc1)CNCCN)OC.Cl.Cl
• Canonical SMILES: NCCNCc1ccc(cc1)C(=O)OC.Cl.Cl
• InChI: InChI=1S/C11H16N2O2.2ClH/c1-15-11(14)10-4-2-9(3-5-10)8-13-7-6-12;;/h2-5,13H,6-8,12H2,1H3;2*1H
• InChIKey: HWTFBEGVSYWUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-aminoethyl)amino]methyl}benzoate dihydrochloride
• IUPAC Traditional name: methyl 4-{[(2-aminoethyl)amino]methyl}benzoate dihydrochloride
• Synonyms: methyl 4-{[(2-aminoethyl)amino]methyl}benzoate dihydrochloride

Database IDs

• MDL Number: MFCD17977119
• PubChem SID: 164327185
• PubChem CID: 50988380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.596426
• LogD (pH = 7.4): -1.4495125
• Log P: 0.7380878
• Molar Refractivity: 59.2811 cm^3
• Polarizability: 23.318829 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%