4-(1-aminoethyl)benzoic acid

• ChemBase ID: 54966
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1c(ccc(c1)C(=O)O)C(C)N
• Canonical SMILES: CC(c1ccc(cc1)C(=O)O)N
• InChI: InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)
• InChIKey: NDMBVGSUFFPAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)benzoic acid
• IUPAC Traditional name: 4-(1-aminoethyl)benzoic acid
• Synonyms: 4-(1-Aminoethyl)benzoic acid

Database IDs

• CAS Number: 28357-95-1
• MDL Number: MFCD09832183
• PubChem SID: 162059729
• PubChem CID: 12568271

CALCULATED PROPERTIES

• Acid pKa: 3.875271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0977138
• LogD (pH = 7.4): -1.0911783
• Log P: -1.0902462
• Molar Refractivity: 46.2064 cm^3
• Polarizability: 17.854816 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%