3-(6-nitro-1H-indazol-1-yl)propanoic acid

• ChemBase ID: 258274
• Molecular Formular: C10H9N3O4
• Molecular Mass: 235.19616
• Monoisotopic Mass: 235.05930578
• SMILES: [N+](=O)(c1cc2n(ncc2cc1)CCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CCn1ncc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O4/c14-10(15)3-4-12-9-5-8(13(16)17)2-1-7(9)6-11-12/h1-2,5-6H,3-4H2,(H,14,15)
• InChIKey: UXHLCFYVXHTHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807201
• PubChem SID: 164314184
• PubChem CID: 20118495

CALCULATED PROPERTIES

• Acid pKa: 3.385751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0277354
• LogD (pH = 7.4): -2.3318946
• Log P: 1.074964
• Molar Refractivity: 69.3978 cm^3
• Polarizability: 22.605833 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.446

Product Information

• Purity: 95%