(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 151156
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: COc1ccc(cc1OC)C[C@@H](C(=O)O)N
• Canonical SMILES: COc1cc(ccc1OC)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
• InChIKey: VWTFNYVAFGYEKI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: (S)-2-Amino-3-(3,4-dimethoxyphenyl)propionic acid; 3-(3,4-Dimethoxyphenyl)-L-alanine; 3,4-DIMETHOXY-L-PHENYLALANINE; 3-(3,4-二甲氧基苯基)-L-丙氨酸

Database IDs

• CAS Number: 32161-30-1
• MDL Number: MFCD01321274
• PubChem SID: 162245314; 24870821
• PubChem CID: 10632946

CALCULATED PROPERTIES

• Acid pKa: 1.8430527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5002539
• LogD (pH = 7.4): -1.5037605
• Log P: -1.5002989
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.957664 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-257 °C(lit.)
• Optical Rotation: [α]22/D -5°, c = 4 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 472727

Packaging
1, 5 g in glass bottle