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

• ChemBase ID: 809507
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(C(CCc1cc(ccc1)O)N)O
• Canonical SMILES: OC(=O)C(CCc1cccc(c1)O)N
• InChI: InChI=1S/C10H13NO3/c11-9(10(13)14)5-4-7-2-1-3-8(12)6-7/h1-3,6,9,12H,4-5,11H2,(H,13,14)
• InChIKey: GRRGGZXWVQKKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(3-hydroxyphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(3-HYDROXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 185555-69-5

CALCULATED PROPERTIES

• Acid pKa: 2.110293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0439086
• LogD (pH = 7.4): -1.0505044
• Log P: -1.0439947
• Molar Refractivity: 51.6982 cm^3
• Polarizability: 20.347221 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%