methyl 3-amino-2-[(2-methoxyphenyl)methyl]propanoate hydrochloride

• ChemBase ID: 242207
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(C(=O)OC)(Cc1c(OC)cccc1)CN.Cl
• Canonical SMILES: COC(=O)C(Cc1ccccc1OC)CN.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-15-11-6-4-3-5-9(11)7-10(8-13)12(14)16-2;/h3-6,10H,7-8,13H2,1-2H3;1H
• InChIKey: SULXIMCTUSOUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-[(2-methoxyphenyl)methyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-[(2-methoxyphenyl)methyl]propanoate hydrochloride
• Synonyms: methyl 3-amino-2-[(2-methoxyphenyl)methyl]propanoate hydrochloride

Database IDs

• MDL Number: MFCD22565998
• PubChem SID: 164298117
• PubChem CID: 71756958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7379197
• LogD (pH = 7.4): -0.52606773
• Log P: 1.1991189
• Molar Refractivity: 61.2056 cm^3
• Polarizability: 24.34346 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%