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

• ChemBase ID: 135894
• Molecular Formular: C9H11NO3
• Molecular Mass: 191.11584244
• Monoisotopic Mass: 191.10112165
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1[13CH2][13C@@H]([13C](=O)O)[15NH2])O
• Canonical SMILES: O[13C](=O)[13C@H]([13CH2][13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[15NH2]
• 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+1,10+1
• InChIKey: OUYCCCASQSFEME-CMLFETTRSA-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-13C9,15N; L-Tyrosine-13C9,15N; SILAC Amino Acid; L-4-羟基苯基丙氨酸-13C9,15N; L-酪氨酸-13C9,15N

Database IDs

• CAS Number: 202407-26-9
• MDL Number: MFCD00144701
• PubChem SID: 24881983; 162230165
• PubChem CID: 16217563

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+10

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (CP); 98% (CP)
• Optical Purity: ee: 99% (L-)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 190.92 by atom % calculation; mol wt 191.11 by atom % calculation
• Linear Formula: 4-HO-13C6H413CH213CH(15NH2)13CO2H

DETAILS

Sigma Aldrich - 607991

Packaging
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 - 740977

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.

Sigma Aldrich - 658944

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.