methyl (3R)-3-amino-3-(2-ethoxyphenyl)propanoate hydrochloride

• ChemBase ID: 274859
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C([C@H](c1c(OCC)cccc1)N)C(=O)OC.Cl
• Canonical SMILES: CCOc1ccccc1[C@@H](CC(=O)OC)N.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-3-16-11-7-5-4-6-9(11)10(13)8-12(14)15-2;/h4-7,10H,3,8,13H2,1-2H3;1H/t10-;/m1./s1
• InChIKey: WTBZOHYJGNLMEQ-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-3-amino-3-(2-ethoxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (3R)-3-amino-3-(2-ethoxyphenyl)propanoate hydrochloride
• Synonyms: methyl (3R)-3-amino-3-(2-ethoxyphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD18839003
• PubChem SID: 164330769
• PubChem CID: 54593403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3878391
• LogD (pH = 7.4): 0.26221424
• Log P: 1.218808
• Molar Refractivity: 60.9665 cm^3
• Polarizability: 24.340887 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%