methyl 1-methyl-1H-indazole-4-carboxylate

• ChemBase ID: 64508
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c12cnn(c1cccc2C(=O)OC)C
• Canonical SMILES: COC(=O)c1cccc2c1cnn2C
• InChI: InChI=1S/C10H10N2O2/c1-12-9-5-3-4-7(10(13)14-2)8(9)6-11-12/h3-6H,1-2H3
• InChIKey: XSFSEOKZIRNPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-indazole-4-carboxylate
• IUPAC Traditional name: methyl 1-methylindazole-4-carboxylate
• Synonyms: 4-(Methoxycarbonyl)-1-methyl-1H-indazole; Methyl 1-methyl-1H-indazole-4-carboxylate; 1-Methyl-1H-indazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 1071428-42-6
• MDL Number: MFCD11109402
• PubChem SID: 162030247
• PubChem CID: 37818679

CALCULATED PROPERTIES

• Log P: 1.4234607
• Molar Refractivity: 63.3144 cm^3
• Polarizability: 20.826206 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4234582
• LogD (pH = 7.4): 1.4234607

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%