2-amino-3-(2H5)phenylpropanoic acid

• ChemBase ID: 135720
• 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)phenylpropanoic acid
• IUPAC Traditional name: 2-amino-3-(^2H₅)phenylpropanoic acid
• Synonyms: L-Phenyl-d5-alanine; DL-Phenyl-d5-alanine; L-苯基-d5-丙氨酸; DL-苯基-d5-丙氨酸

Database IDs

• MDL Number: MFCD00144664; MFCD00190497
• PubChem SID: 24874800; 162229993
• PubChem CID: 13000995

CALCULATED PROPERTIES

• 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: 17.909016 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.4692297

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+5

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Suitability: S & P tested
• Mol. Weight: mol wt 170.12 by atom % calculation
• Linear Formula: C6D5CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 615870

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 - 616273

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 - 661619

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.