(2S)-2-amino-3-(4-hydroxyphenyl)(1,2,3-13C3)propanoic acid

• ChemBase ID: 134666
• Molecular Formular: C9H11NO3
• Molecular Mass: 184.16650451
• Monoisotopic Mass: 184.08395773
• SMILES: c1cc(ccc1[13CH2][13C@@H]([13C](=O)O)N)O
• Canonical SMILES: O[13C](=O)[13C@H]([13CH2]c1ccc(cc1)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/i5+1,8+1,9+1
• InChIKey: OUYCCCASQSFEME-RGZNPSMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)(1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-4-Hydroxyphenylalanine-1,2,3-13C3; L-Tyrosine-1,2,3-13C3; L-4-羟基苯基丙氨酸-1,2,3-13C3; L-酪氨酸-1,2,3-13C3

Database IDs

• PubChem SID: 162228942
• PubChem CID: 71308851

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]20/D -10.6°, c = 4 in 1 M HCl
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 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

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 184.15 by atom % calculation
• Linear Formula: 4-HO-C6H413CH213CH(NH2)13COOH

DETAILS

Sigma Aldrich - 587842

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.