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

• ChemBase ID: 140161
• Molecular Formular: C9H11NO3
• Molecular Mass: 190.12243354
• Monoisotopic Mass: 190.10408676
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1[13CH2][13C@@H]([13C](=O)O)N)O
• Canonical SMILES: O[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N
• InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
• InChIKey: OUYCCCASQSFEME-ZNZHEFIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-hydroxy(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(1,2,3,4,5,6-^1^3C₆)phenyl](1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-4-Hydroxyphenylalanine-13C9; SILAC Amino Acid; L-Tyrosine-13C9

Database IDs

• CAS Number: 55443-60-2
• MDL Number: MFCD00144700
• PubChem SID: 24872785; 162234405
• PubChem CID: 16213583

CALCULATED PROPERTIES

• Acid pKa: 1.9998473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4884841
• LogD (pH = 7.4): -1.495157
• Log P: -1.488594
• Molar Refractivity: 47.0972 cm^3
• Polarizability: 18.512522 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Optical Rotation: [α]25/D -12.0°, c = 1 in 1 M HCl
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 190.12 by atom % calculation
• Linear Formula: 4-(HO)13C6H413CH213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 492868

Packaging
100 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.