3-(1H-indazol-6-ylformamido)propanoic acid

• ChemBase ID: 265785
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: n1[nH]c2c(c1)ccc(C(=O)NCCC(=O)O)c2
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C11H11N3O3/c15-10(16)3-4-12-11(17)7-1-2-8-6-13-14-9(8)5-7/h1-2,5-6H,3-4H2,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: UVCPGFULCXCKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-6-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-indazol-6-ylformamido)propanoic acid
• Synonyms: 3-(1H-indazol-6-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD11648448
• PubChem SID: 164321695
• PubChem CID: 43354805

CALCULATED PROPERTIES

• Acid pKa: 3.9095745
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5117801
• LogD (pH = 7.4): -3.124027
• Log P: 0.08562009
• Molar Refractivity: 60.8322 cm^3
• Polarizability: 23.535048 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%