ethyl 4-(2-aminoethyl)benzoate hydrochloride

• ChemBase ID: 292995
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: Cl.CCOC(=O)c1ccc(CCN)cc1
• Canonical SMILES: NCCc1ccc(cc1)C(=O)OCC.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-2-14-11(13)10-5-3-9(4-6-10)7-8-12;/h3-6H,2,7-8,12H2,1H3;1H
• InChIKey: YFLWCZIVJVCWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-aminoethyl)benzoate hydrochloride
• IUPAC Traditional name: ethyl 4-(2-aminoethyl)benzoate hydrochloride
• Synonyms: Ethyl 4-(2-aminoethyl)benzoate hydrochloride

Database IDs

• CAS Number: 64353-34-0
• PubChem SID: 180678526
• PubChem CID: 12945885

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2579826
• LogD (pH = 7.4): -0.499471
• Log P: 1.7479603
• Molar Refractivity: 56.0603 cm^3
• Polarizability: 21.717916 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%