3-(3-amino-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 78768
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: O=C(CCc1cc(c(cc1)O)N)O
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)N)O
• InChI: InChI=1S/C9H11NO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5,11H,2,4,10H2,(H,12,13)
• InChIKey: NAFCORCYCNQCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-amino-4-hydroxyphenyl)propanoic acid
• Synonyms: 3-(3-Amino-4-hydroxyphenyl)propanoic acid

Database IDs

• CAS Number: 90717-66-1
• MDL Number: MFCD00115957
• PubChem SID: 162043531
• PubChem CID: 2774247

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.345107
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3519202
• LogD (pH = 7.4): -1.9429659
• Log P: -0.033911318
• Molar Refractivity: 48.6479 cm^3
• Polarizability: 18.142385 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: Irritant