2-amino-3-phenylpropanoic acid

• ChemBase ID: 148689
• Molecular Formular: C9H11NO2
• Molecular Mass: 166.1825489
• Monoisotopic Mass: 166.07601349
• SMILES: c1ccc(cc1)CC(C(=O)O)[15NH2]
• Canonical SMILES: [15NH2]C(C(=O)O)Cc1ccccc1
• 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)/i10+1
• InChIKey: COLNVLDHVKWLRT-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpropanoic acid
• IUPAC Traditional name: phenylalanin
• Synonyms: DL-Phenylalanine-15N; DL-苯丙氨酸-15N

Database IDs

• CAS Number: 81387-53-3
• MDL Number: MFCD00064226
• PubChem SID: 24858034; 162242864
• PubChem CID: 13000976

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

• Melting Point: 266-267 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 166.17 by atom % calculation
• Linear Formula: C6H5CH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 299316

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.