2-(2-amino-4-methoxyphenyl)acetic acid

• ChemBase ID: 810728
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(C(=O)O)c1c(cc(cc1)OC)N
• Canonical SMILES: COc1ccc(c(c1)N)CC(=O)O
• InChI: InChI=1S/C9H11NO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4,10H2,1H3,(H,11,12)
• InChIKey: GIKONYFALMEFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-amino-4-methoxyphenyl)acetic acid
• Synonyms: 2-AMINO-4-METHOXYPHENYLACETIC ACID

Database IDs

• CAS Number: 744984-13-2

CALCULATED PROPERTIES

• Acid pKa: 4.4403133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6779982
• LogD (pH = 7.4): -2.3874943
• Log P: 0.25802463
• Molar Refractivity: 48.5292 cm^3
• Polarizability: 18.20921 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%