(2S)-2-(dimethylamino)-3-phenylpropanoic acid

• ChemBase ID: 146353
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CN(C)[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: CN([C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
• InChIKey: HOGIQTACRLIOHC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dimethylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(dimethylamino)-3-phenylpropanoic acid
• Synonyms: N,N-Dimethyl-L-phenylalanine; N,N-二甲基-L-苯丙氨酸

Database IDs

• CAS Number: 17469-89-5
• MDL Number: MFCD00082539
• Beilstein Number: 2966581
• PubChem SID: 24856552; 162240551
• PubChem CID: 11830289

CALCULATED PROPERTIES

• Acid pKa: 1.882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8370998
• LogD (pH = 7.4): -0.8376587
• Log P: -0.8370582
• Molar Refractivity: 55.1856 cm^3
• Polarizability: 21.569431 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-227 °C(lit.)
• Optical Rotation: [α]20/D +77°, c = 1.3 in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2CH[N(CH3)2]CO2H

DETAILS

Sigma Aldrich - 273910

Packaging
1, 5 g in glass bottle