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

• ChemBase ID: 809889
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(C(CN)Cc1c(cccc1)OC)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccccc1OC
• InChI: InChI=1S/C11H15NO3/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)
• InChIKey: VAUZLAIDYQRQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-methoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(2-methoxyphenyl)methyl]propanoic acid
• Synonyms: 3-AMINO-2-(2-METHOXYBENZYL)PROPANOIC ACID

Database IDs

• CAS Number: 910443-90-2

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

Product Information

• Purity: 98%