7-(methoxycarbonyl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 293153
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: O=C(c1n[nH]c2c1cccc2C(=O)OC)O
• Canonical SMILES: COC(=O)c1cccc2c1[nH]nc2C(=O)O
• InChI: InChI=1S/C10H8N2O4/c1-16-10(15)6-4-2-3-5-7(6)11-12-8(5)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: OXAGXNBNFPFDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methoxycarbonyl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 7-(methoxycarbonyl)-1H-indazole-3-carboxylic acid
• Synonyms: 7-(Methoxycarbonyl)-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 898747-36-9
• MDL Number: MFCD08458994
• PubChem SID: 180678684
• PubChem CID: 24728930

CALCULATED PROPERTIES

• Acid pKa: 3.087481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0390149
• LogD (pH = 7.4): -2.1196125
• Log P: 1.3432178
• Molar Refractivity: 54.9826 cm^3
• Polarizability: 21.457062 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%