ethyl 4-(aminomethyl)benzoate hydrochloride

• ChemBase ID: 262341
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(c1ccc(cc1)CN)OCC.Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)CN.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-2-13-10(12)9-5-3-8(7-11)4-6-9;/h3-6H,2,7,11H2,1H3;1H
• InChIKey: KMZNTLYGVGINKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(aminomethyl)benzoate hydrochloride
• IUPAC Traditional name: ethyl 4-(aminomethyl)benzoate hydrochloride
• Synonyms: ethyl 4-(aminomethyl)benzoate hydrochloride

Database IDs

• MDL Number: MFCD00859552
• PubChem SID: 164318251
• PubChem CID: 16236386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5095165
• LogD (pH = 7.4): -0.4425009
• Log P: 1.4592992
• Molar Refractivity: 51.3053 cm^3
• Polarizability: 19.94989 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%