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

• ChemBase ID: 268514
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(c2c(n[nH]1)cccc2)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1[nH]nc2c1cccc2
• InChI: InChI=1S/C11H11N3O3/c15-9(16)5-6-12-11(17)10-7-3-1-2-4-8(7)13-14-10/h1-4H,5-6H2,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: WTVWOWGKQKGHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11126333
• PubChem SID: 164324424
• PubChem CID: 28119588

CALCULATED PROPERTIES

• Acid pKa: 4.0965705
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.055412
• LogD (pH = 7.4): -2.7668247
• Log P: 0.3620704
• Molar Refractivity: 60.4602 cm^3
• Polarizability: 23.551533 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%