2-amino-3-phenyl(1,2,3-14C3)propanoic acid

• ChemBase ID: 153512
• Molecular Formular: C9H11NO2
• Molecular Mass: 171.16676597
• Monoisotopic Mass: 171.08870456
• SMILES: c1ccc(cc1)[14CH2][14CH]([14C](=O)O)N
• Canonical SMILES: N[14CH]([14C](=O)O)[14CH2]c1ccccc1
• InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i6+2,8+2,9+2
• InChIKey: COLNVLDHVKWLRT-BJZIHISXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenyl(1,2,3-^1^4C₃)propanoic acid
• IUPAC Traditional name: 2-amino-3-phenyl(1,2,3-^1^4C₃)propanoic acid
• Synonyms: (S)-(-)-phenylalanine-UL-14C; L-Phenylalanine-UL-14C hydrochloride

Database IDs

• CAS Number: 658-69-5
• MDL Number: MFCD00069585
• PubChem SID: 24899006; 162247651
• PubChem CID: 16219910

CALCULATED PROPERTIES

• Acid pKa: 2.4692297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1845678
• LogD (pH = 7.4): -1.1878599
• Log P: -1.1844385
• Molar Refractivity: 45.1163 cm^3
• Polarizability: 17.887253 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (Radiochemical Purity, HPLC)
• Extent of Labeling: 360-540 mCi per mmol
• Linear Formula: 14C6H514CH214CH[NH2]14COOH

DETAILS

Sigma Aldrich - P9055

Packaging
Combi-vial
Physical form
Aqueous solution containing 2% ethanol