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

• ChemBase ID: 816152
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(CC(c1c(cccc1)O)N)O
• Canonical SMILES: OC(=O)CC(c1ccccc1O)N
• InChI: InChI=1S/C9H11NO3/c10-7(5-9(12)13)6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)
• InChIKey: BMUFWTKVAWBABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-hydroxyphenyl)propanoic acid
• Synonyms: 3-AMINO-3-(2-HYDROXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 5678-46-6

CALCULATED PROPERTIES

• Acid pKa: 3.57242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6970856
• LogD (pH = 7.4): -1.7429047
• Log P: -1.6956571
• Molar Refractivity: 46.9665 cm^3
• Polarizability: 18.51048 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%