(2S)-2-amino-3-[4-hydroxy(4-13C)phenyl]propanoic acid

• ChemBase ID: 135103
• Molecular Formular: C9H11NO3
• Molecular Mass: 182.18119484
• Monoisotopic Mass: 182.07724806
• SMILES: c1c[13c](ccc1C[C@@H](C(=O)O)N)O
• Canonical SMILES: OC(=O)[C@H](Cc1cc[13c](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/i7+1
• InChIKey: OUYCCCASQSFEME-VGFAOSRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-hydroxy(4-^1^3C)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-hydroxy(4-^1^3C)phenyl]propanoic acid
• Synonyms: L-4-Hydroxyphenyl-4-13C-alanine; L-Tyrosine-(phenyl-4-13C); L-4-羟基苯基-4-13C-丙氨酸; L-酪氨酸-苯基-4-13C

Database IDs

• CAS Number: 81201-90-3
• MDL Number: MFCD00144696
• PubChem SID: 162229378
• PubChem CID: 12209719

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+1

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

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 182.18 by atom % calculation
• Empirical Formula (Hill Notation): 13CC8H11NO3

DETAILS

Sigma Aldrich - 605093

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.