(2S)-2-amino-3-(4-hydroxyphenyl)(3,3-2H2)propanoic acid

• ChemBase ID: 137108
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(c1ccc(cc1)O)[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(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
• InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-hydroxyphenyl)(3,3-^2H₂)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-hydroxyphenyl)(3,3-^2H₂)propanoic acid
• Synonyms: L-4-Hydroxyphenyl(alanine-3,3-d2); L-Tyrosine-3,3-d2; L-4-羟基苯基(丙氨酸-3,3-d2); L-酪氨酸-3,3-d2

Database IDs

• CAS Number: 72963-27-0
• MDL Number: MFCD00144690
• PubChem SID: 24872500; 162231373
• PubChem CID: 16213445

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: 18.514269 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+2

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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 183.20 by atom % calculation
• Linear Formula: 4-(HO)C6H4CD2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 489840

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.