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

• ChemBase ID: 136064
• Molecular Formular: C9H10N2O5
• Molecular Mass: 235.11999354
• Monoisotopic Mass: 235.08916497
• SMILES: [13cH]1[13cH][13c]([13c]([13cH][13c]1[13CH2][13C@@H]([13C](=O)O)N)[N+](=O)[O-])O
• Canonical SMILES: O[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13c]([13c]([13cH]1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: FBTSQILOGYXGMD-XLMAGZSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-hydroxy-3-nitro(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-hydroxy-3-nitro(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: 3-Nitro-L-tyrosine-13C9; 3-硝基-L-酪氨酸-13C9

Database IDs

• MDL Number: MFCD08702955
• PubChem SID: 162230335
• PubChem CID: 71309576

CALCULATED PROPERTIES

• Acid pKa: 0.95839024
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6069049
• LogD (pH = 7.4): -2.6061292
• Log P: -1.550771
• Molar Refractivity: 54.4219 cm^3
• Polarizability: 20.514719 Å^3
• Polar Surface Area: 129.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235 °C (dec.)(lit.)
• Mass Shift: M+9

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 234.95 by atom % calculation
• Linear Formula: O2N13C6H3-4-(OH)13CH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 652296

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.