2-amino-4-(2-hydroxyphenyl)butanoic acid

• ChemBase ID: 809500
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(CCc1c(cccc1)O)N)O
• Canonical SMILES: OC(=O)C(CCc1ccccc1O)N
• InChI: InChI=1S/C10H13NO3/c11-8(10(13)14)6-5-7-3-1-2-4-9(7)12/h1-4,8,12H,5-6,11H2,(H,13,14)
• InChIKey: ORMODNFPWYQQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(2-hydroxyphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(2-HYDROXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 185555-66-2

CALCULATED PROPERTIES

• Acid pKa: 2.112022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0439196
• LogD (pH = 7.4): -1.0514243
• Log P: -1.0440307
• Molar Refractivity: 51.6982 cm^3
• Polarizability: 20.347343 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%