(2R)-3-amino-2-phenylpropanoic acid

• ChemBase ID: 142974
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1ccc(cc1)[C@H](CN)C(=O)O
• Canonical SMILES: NC[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: LRCYAJZPDFSJPQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-phenylpropanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-phenylpropanoic acid
• Synonyms: (R)-2-Phenyl-β-alanine; (R)-3-Amino-2-phenylpropionic acid; (R)-3-amino-2-phenylpropanoic acid; (R)-2-苯基-β-丙氨酸; (R)-3-氨基-2-苯丙酸

Database IDs

• CAS Number: 1008-63-5
• MDL Number: MFCD10698585
• PubChem SID: 162237200
• PubChem CID: 10964866

CALCULATED PROPERTIES

• Acid pKa: 3.9206731
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5054492
• LogD (pH = 7.4): -1.4975243
• Log P: -1.4969053
• Molar Refractivity: 45.3723 cm^3
• Polarizability: 17.885477 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -8.5±1.0°, c = 1 in 0.1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98% (HPLC); 98%
• Compostion: carbon, 64.1-66.7%; nitrogen, 8.2-8.7%
• Empirical Formula (Hill Notation): C9H11NO2

DETAILS

Sigma Aldrich - 714194

Packaging
100 mg in glass bottle