2-[4-(2-aminoethyl)phenyl]acetic acid

• ChemBase ID: 810404
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)c1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C10H13NO2/c11-6-5-8-1-3-9(4-2-8)7-10(12)13/h1-4H,5-7,11H2,(H,12,13)
• InChIKey: YNRWSYQPUZZUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-aminoethyl)phenyl]acetic acid
• Synonyms: [4-(2-AMINO-ETHYL)-PHENYL]-ACETIC ACID

Database IDs

• CAS Number: 99075-24-8

CALCULATED PROPERTIES

• Acid pKa: 4.4113126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2649279
• LogD (pH = 7.4): -1.2388675
• Log P: -1.2384224
• Molar Refractivity: 50.594 cm^3
• Polarizability: 19.64776 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%