2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

• ChemBase ID: 101903
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: C(=O)(C(Cc1cc(c(cc1)O)OC)N)O
• Canonical SMILES: COc1cc(ccc1O)CC(C(=O)O)N
• InChI: InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)
• InChIKey: PFDUUKDQEHURQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-O-methyldopa
• Synonyms: 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid; DL-4-Hydroxy-3-methoxyphenylalanine; DL-3-0-Methyl-DOPA; 3-METHOXY-DL-TYROSINE

Database IDs

• CAS Number: 7636-26-2; 4214-13-5
• MDL Number: MFCD00063077
• PubChem SID: 162088019
• PubChem CID: 1670

CALCULATED PROPERTIES

• Acid pKa: 1.7533966
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6461834
• LogD (pH = 7.4): -1.6509163
• Log P: -1.646272
• Molar Refractivity: 53.5604 cm^3
• Polarizability: 21.057919 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 02155450

(DL-4-Hydroxy-3-methoxyphenylalanine; DL-3-0-Methyl-DOPA) Crystalline

MP Biomedicals - 05208493

MP Biomedicals Rare Chemical collection