3-amino-2-[(2-methoxyphenyl)methyl]propanoic acid hydrochloride

• ChemBase ID: 241695
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: C(C(=O)O)(Cc1c(OC)cccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)O)Cc1ccccc1OC.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-15-10-5-3-2-4-8(10)6-9(7-12)11(13)14;/h2-5,9H,6-7,12H2,1H3,(H,13,14);1H
• InChIKey: CLIARHHGVZZQIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22565895
• PubChem SID: 164297605
• PubChem CID: 71756839

CALCULATED PROPERTIES

• Acid pKa: 3.7343295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2154313
• LogD (pH = 7.4): -1.2100954
• Log P: -1.20978
• Molar Refractivity: 56.4365 cm^3
• Polarizability: 22.253862 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.347

Product Information

• Purity: 95%