methyl 3-amino-2-[(4-hydroxyphenyl)methyl]propanoate hydrochloride

• ChemBase ID: 270504
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(C(=O)OC)(Cc1ccc(cc1)O)CN.Cl
• Canonical SMILES: NCC(C(=O)OC)Cc1ccc(cc1)O.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-15-11(14)9(7-12)6-8-2-4-10(13)5-3-8;/h2-5,9,13H,6-7,12H2,1H3;1H
• InChIKey: VAZSZUCRULLPCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-[(4-hydroxyphenyl)methyl]propanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-[(4-hydroxyphenyl)methyl]propanoate hydrochloride
• Synonyms: methyl 3-amino-2-[(4-hydroxyphenyl)methyl]propanoate hydrochloride

Database IDs

• MDL Number: MFCD17480406
• PubChem SID: 164326414
• PubChem CID: 50988549

CALCULATED PROPERTIES

• Acid pKa: 9.660444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8799056
• LogD (pH = 7.4): -0.65673006
• Log P: 0.5799385
• Molar Refractivity: 56.7233 cm^3
• Polarizability: 22.433233 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%