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

• ChemBase ID: 273659
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(Cc1ccc(cc1)CCN)O.Cl
• Canonical SMILES: NCCc1ccc(cc1)CC(=O)O.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c11-6-5-8-1-3-9(4-2-8)7-10(12)13;/h1-4H,5-7,11H2,(H,12,13);1H
• InChIKey: RZEAUNQAWCZAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: [4-(2-aminoethyl)phenyl]acetic acid hydrochloride
• Synonyms: 2-[4-(2-aminoethyl)phenyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18785530
• PubChem SID: 164329569
• PubChem CID: 54592894

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

Physical Property

• Hydrophobicity(logP): -1.565

Product Information

• Purity: 95%