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

• ChemBase ID: 136110
• 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-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChIKey: COLNVLDHVKWLRT-XNVLCMLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: D-Phenylalanine-13C9,15N

Database IDs

• MDL Number: MFCD08702967
• PubChem SID: 162230381
• PubChem CID: 66995391

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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95% (CP)
• 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 - 655627

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.