2-(1H-indazol-1-yl)acetic acid

• ChemBase ID: 33062
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(ncc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C9H8N2O2/c12-9(13)6-11-8-4-2-1-3-7(8)5-10-11/h1-5H,6H2,(H,12,13)
• InChIKey: ZNRZBEVYWWQQMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-1-yl)acetic acid
• IUPAC Traditional name: indazol-1-ylacetic acid
• Synonyms: 2-(1H-indazol-1-yl)acetic acid; 1H-Indazol-1-ylacetic acid; INDAZOL-1-YL-ACETIC ACID; 1H-Indazol-1-ylacetic acid

Database IDs

• CAS Number: 32829-25-7
• MDL Number: MFCD02938037
• PubChem SID: 160996369
• PubChem CID: 6422830

CALCULATED PROPERTIES

• Acid pKa: 3.9557195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6548822
• LogD (pH = 7.4): -2.286397
• Log P: 0.89796704
• Molar Refractivity: 57.3737 cm^3
• Polarizability: 18.827744 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - CBR00028

Other Notes
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Legal Information
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