2-(2H-indazol-3-ylformamido)propanoic acid

• ChemBase ID: 268004
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c2c(n[nH]1)cccc2)C(=O)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc2c1cccc2)C
• InChI: InChI=1S/C11H11N3O3/c1-6(11(16)17)12-10(15)9-7-4-2-3-5-8(7)13-14-9/h2-6H,1H3,(H,12,15)(H,13,14)(H,16,17)
• InChIKey: XHEVNVULFWMQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-3-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(2H-indazol-3-ylformamido)propanoic acid
• Synonyms: 2-(2H-indazol-3-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD11126483
• PubChem SID: 164323914
• PubChem CID: 43176007

CALCULATED PROPERTIES

• Acid pKa: 3.7120862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0939448
• LogD (pH = 7.4): -2.634667
• Log P: 0.6938219
• Molar Refractivity: 60.2547 cm^3
• Polarizability: 23.551521 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%