5-methyl-1H-indazole

• ChemBase ID: 66643
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: [nH]1ncc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H8N2/c1-6-2-3-8-7(4-6)5-9-10-8/h2-5H,1H3,(H,9,10)
• InChIKey: DCUNRLLJHAWKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-indazole
• IUPAC Traditional name: 5-methyl-1H-indazole
• Synonyms: 5-Methyl-1H-indazole; 5-Methyl-1H-indazole; 5-甲基-1H-吲唑

Database IDs

• CAS Number: 1776-37-0
• MDL Number: MFCD01606235; MFCD01666235; MFCD20502623
• PubChem SID: 162032380
• PubChem CID: 12639189

CALCULATED PROPERTIES

• Acid pKa: 12.503802
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8096989
• LogD (pH = 7.4): 1.8097254
• Log P: 1.8097291
• Molar Refractivity: 41.1143 cm^3
• Polarizability: 16.461151 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111°C
• Boiling Point: 165-190°C/1.5mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - CBR00090

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.