5-chloro-7-methyl-1H-indazole-3-carboxylic acid

• ChemBase ID: 810545
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c1(n[nH]c2c(cc(cc12)Cl)C)C(=O)O
• Canonical SMILES: Clc1cc(C)c2c(c1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C9H7ClN2O2/c1-4-2-5(10)3-6-7(4)11-12-8(6)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
• InChIKey: BVQXQZPIRPZEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-7-methyl-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-7-methyl-1H-indazole-3-carboxylic acid
• Synonyms: 5-CHLORO-7-METHYL-3-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 887578-97-4

CALCULATED PROPERTIES

• Acid pKa: 3.1419628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12515064
• LogD (pH = 7.4): -0.9979601
• Log P: 2.457207
• Molar Refractivity: 52.8033 cm^3
• Polarizability: 20.639242 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%