(2S)-2-amino-3-[(1,2,3,4,5,6-13C6)phenyl](1,2,3-13C3)propanoic acid

• ChemBase ID: 136612
• Molecular Formular: C9H11NO2
• Molecular Mass: 175.11644244
• Monoisotopic Mass: 175.10620703
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13CH2][13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1
• 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)/t8-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChIKey: COLNVLDHVKWLRT-CMLFETTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: Phenylalanine-UL-13C,15N; L-Phenylalanine-13C9,15N; SILAC Amino Acid; 苯丙氨酸-UL-13C,15N; L-苯丙氨酸-13C9,15N

Database IDs

• CAS Number: 878339-23-2
• MDL Number: MFCD00144666
• PubChem SID: 162230882; 24881985
• PubChem CID: 16217565

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: 270-275 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -33.0°, c = 1 in H2O
• Mass Shift: M+10

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332

Product Information

• Purity: 95% (CP); 98% (CP); 99% chiral purity basis
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 174.92 by atom % calculation
• Linear Formula: 13C6H513CH213CH(15NH2)13CO2H

DETAILS

Sigma Aldrich - 608017

Packaging
1 g in glass bottle
250 mg 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 - 656968

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.