2-(1H-indazol-5-ylformamido)propanoic acid

• ChemBase ID: 264663
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: C(=O)(NC(C(=O)O)C)c1cc2c([nH]nc2)cc1
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc2c(c1)cn[nH]2)C
• InChI: InChI=1S/C11H11N3O3/c1-6(11(16)17)13-10(15)7-2-3-9-8(4-7)5-12-14-9/h2-6H,1H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: FUEDLJNQONGYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-5-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(1H-indazol-5-ylformamido)propanoic acid
• Synonyms: 2-(1H-indazol-5-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD11648609
• PubChem SID: 164320573
• PubChem CID: 43355254

CALCULATED PROPERTIES

• Acid pKa: 3.498583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5773282
• LogD (pH = 7.4): -2.958947
• Log P: 0.4173716
• Molar Refractivity: 60.6267 cm^3
• Polarizability: 23.532698 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%