ethyl 3-amino-2-benzylpropanoate hydrochloride

• ChemBase ID: 264480
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(C(=O)OCC)(Cc1ccccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)OCC)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H
• InChIKey: CVCDRJHUZLEEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-2-benzylpropanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-2-benzylpropanoate hydrochloride
• Synonyms: ethyl 3-amino-2-benzylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD13368228
• PubChem SID: 164320390
• PubChem CID: 47002213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2234491
• LogD (pH = 7.4): -0.01162936
• Log P: 1.7135981
• Molar Refractivity: 59.491 cm^3
• Polarizability: 23.668707 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%