3-(4-hydrazinylphenyl)propanoic acid

• ChemBase ID: 117675
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(CCc1ccc(NN)cc1)O
• Canonical SMILES: NNc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C9H12N2O2/c10-11-8-4-1-7(2-5-8)3-6-9(12)13/h1-2,4-5,11H,3,6,10H2,(H,12,13)
• InChIKey: AMMPQWOKQYHCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydrazinylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-hydrazinylphenyl)propanoic acid
• Synonyms: 3-(4-hydrazinophenyl)propanoic acid

Database IDs

• CAS Number: 105323-52-2
• MDL Number: MFCD14705157
• PubChem SID: 162102518
• PubChem CID: 15591364

CALCULATED PROPERTIES

• Acid pKa: 4.3484993
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10108442
• LogD (pH = 7.4): -1.4354339
• Log P: 0.2628386
• Molar Refractivity: 51.6733 cm^3
• Polarizability: 18.932602 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.526

Product Information

• Purity: 95+%