2-{2H,6H-[1,3]dioxolo[4,5-f]indazol-3-yl}acetic acid

• ChemBase ID: 274674
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: c12c(n[nH]c1CC(=O)O)cc1c(c2)OCO1
• Canonical SMILES: OC(=O)Cc1[nH]nc2c1cc1OCOc1c2
• InChI: InChI=1S/C10H8N2O4/c13-10(14)3-7-5-1-8-9(16-4-15-8)2-6(5)11-12-7/h1-2H,3-4H2,(H,11,12)(H,13,14)
• InChIKey: HBGGOZLPTFBTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,6H-[1,3]dioxolo[4,5-f]indazol-3-yl}acetic acid
• IUPAC Traditional name: 2H,6H-[1,3]dioxolo[4,5-f]indazol-3-ylacetic acid
• Synonyms: 2-{2H,6H-[1,3]dioxolo[4,5-f]indazol-3-yl}acetic acid

Database IDs

• MDL Number: MFCD18838946
• PubChem SID: 164330584
• PubChem CID: 54593320

CALCULATED PROPERTIES

• Acid pKa: 3.492683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.172081
• LogD (pH = 7.4): -2.5459688
• Log P: 0.69328487
• Molar Refractivity: 52.7756 cm^3
• Polarizability: 21.349688 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%