3-amino-3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 244732
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(cn(nc1)c1ccccc1)C(CC(=O)O)N
• Canonical SMILES: NC(c1cnn(c1)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C12H13N3O2/c13-11(6-12(16)17)9-7-14-15(8-9)10-4-2-1-3-5-10/h1-5,7-8,11H,6,13H2,(H,16,17)
• InChIKey: RYXQRSVUKGBSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(1-phenylpyrazol-4-yl)propanoic acid
• Synonyms: 3-amino-3-(1-phenyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD00441051
• PubChem SID: 164300642
• PubChem CID: 24705270

CALCULATED PROPERTIES

• Acid pKa: 3.6136086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3074325
• LogD (pH = 7.4): -1.3067342
• Log P: -1.3044537
• Molar Refractivity: 63.3473 cm^3
• Polarizability: 24.960602 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -1.601

Product Information

• Purity: 95%