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

• ChemBase ID: 35210
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(C(=O)O)C(c1cc(O)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)O)N
• InChI: InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
• InChIKey: NYHNEKBZZXSUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-hydroxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-hydroxyphenyl)propanoic acid

Database IDs

• CAS Number: 102872-33-3; 26049-12-7
• MDL Number: MFCD01871309
• PubChem SID: 160998517
• PubChem CID: 2764411

CALCULATED PROPERTIES

• Acid pKa: 3.568889
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6964874
• LogD (pH = 7.4): -1.7029881
• Log P: -1.6939194
• Molar Refractivity: 46.9665 cm^3
• Polarizability: 18.510258 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 223 °C
• Hydrophobicity(logP): -2.322

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%