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

• ChemBase ID: 309669
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(C(c1cc(O)ccc1)N)O
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N
• InChI: InChI=1S/C8H9NO3/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7,10H,9H2,(H,11,12)
• InChIKey: DQLYTFPAEVJTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-hydroxyphenyl)acetic acid
• IUPAC Traditional name: amino(3-hydroxyphenyl)acetic acid
• Synonyms: 2-AMINO-2-(3-HYDROXYPHENYL)ACETIC ACID; amino(3-hydroxyphenyl)acetic acid

Database IDs

• CAS Number: 31932-87-3
• MDL Number: MFCD00673854

CALCULATED PROPERTIES

• Acid pKa: 1.7425681
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7763532
• LogD (pH = 7.4): -1.8140603
• Log P: -1.7761469
• Molar Refractivity: 42.3422 cm^3
• Polarizability: 16.676865 Å^3
• Polar Surface Area: 83.55 Å^2

PROPERTIES

Product Information

• Purity: 98%