3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 11227
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(C(=O)O)C(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
• InChIKey: FGCXSFRGPCUBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3,4-dimethoxyphenyl)propionic acid; 3-Amino-3-(3,4-dimethoxyphenyl)propanoic acid; 3-Amino-3-(3,4-dimethoxyphenyl)propionic acid; beta-Amino-3,4-dimethoxyhydrocinnamic acid; 3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID; 3-氨基-3-(3,4-二甲氧基苯基)丙酸

Database IDs

• CAS Number: 34841-09-3; 34840-85-2
• MDL Number: MFCD00735172
• PubChem SID: 160974534; 24880543
• PubChem CID: 597182

CALCULATED PROPERTIES

• Acid pKa: 3.4187524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7070764
• LogD (pH = 7.4): -1.7058325
• Log P: -1.704857
• Molar Refractivity: 57.912 cm^3
• Polarizability: 22.955393 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 °C; 223 °C (dec.)(lit.); 223(dec)°C; 223°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: (H3CO)2C6H3CH(NH2)CH2CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 573426

Packaging
1 g in glass bottle