2-amino-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 138952
• Molecular Formular: C9H11NO3
• Molecular Mass: 182.1819489
• Monoisotopic Mass: 182.07092811
• SMILES: c1cc(ccc1CC(C(=O)O)[15NH2])O
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)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)/i10+1
• InChIKey: OUYCCCASQSFEME-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: tyrosin
• Synonyms: DL-4-Hydroxyphenylalanine-15N; DL-Tyrosine-15N; DL-4-羟基苯基丙氨酸-15N; DL-酪氨酸-15N

Database IDs

• CAS Number: 35693-13-1
• MDL Number: MFCD00084220
• PubChem SID: 24872738; 162233203
• PubChem CID: 12209703

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.)
• 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: 98 atom % 15N
• Mol. Weight: mol wt 182.17 by atom % calculation
• Linear Formula: 4-(HO)C6H4CH2CH(15NH2)CO2H

DETAILS

Sigma Aldrich - 492329

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.