2-amino-3-(2H5)phenyl(2H3)propanoic acid

• ChemBase ID: 138702
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1ccc(cc1)CC(C(=O)O)N
• Canonical SMILES: NC(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)
• InChIKey: COLNVLDHVKWLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(^2H₅)phenyl(^2H₃)propanoic acid; (2S)-2-amino-3-(^2H₅)phenyl(^2H₃)propanoic acid
• IUPAC Traditional name: 2-amino-3-(^2H₅)phenyl(^2H₃)propanoic acid; (2S)-2-amino-3-(^2H₅)phenyl(^2H₃)propanoic acid
• Synonyms: DL-Phenyl-d5-alanine-2,3,3-d3; L-Phenyl-d5-alanine-2,3,3-d3; DL-苯基-d5-丙氨酸-2,3,3-d3; L-苯基-d5-丙氨酸-2,3,3-d3

Database IDs

• CAS Number: 17942-32-4; 29909-00-0
• MDL Number: MFCD00190498; MFCD00144657
• PubChem SID: 24872753; 162232953; 24872529
• PubChem CID: 16213565

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: 17.910604 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.); 270-275 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -33.0°, c = 1 in H2O
• Mass Shift: M+8

Safety Information

• German water hazard class: 1; 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 173.08 by atom % calculation; mol wt 173.16 by atom % calculation
• Linear Formula: C6D5CD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 490148

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.

Sigma Aldrich - 492485

Packaging
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.