3-amino-3-(2,3-dimethoxyphenyl)propanoic acid

• ChemBase ID: 35157
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(c(OC)ccc1)OC)C(CC(=O)O)N
• Canonical SMILES: COc1c(C(CC(=O)O)N)cccc1OC
• InChI: InChI=1S/C11H15NO4/c1-15-9-5-3-4-7(11(9)16-2)8(12)6-10(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
• InChIKey: XZFWLSJPXJTSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2,3-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2,3-dimethoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(2,3-dimethoxyphenyl)propanoic acid

Database IDs

• CAS Number: 34840-98-7
• MDL Number: MFCD01871302
• PubChem SID: 160998464
• PubChem CID: 3385574

CALCULATED PROPERTIES

• Acid pKa: 3.421866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.706985
• LogD (pH = 7.4): -1.7094567
• Log P: -1.7050889
• Molar Refractivity: 57.912 cm^3
• Polarizability: 22.955643 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): -1.997

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%