methyl 1-methyl-1H-indazole-6-carboxylate

• ChemBase ID: 64509
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1n(c2cc(C(=O)OC)ccc2c1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C10H10N2O2/c1-12-9-5-7(10(13)14-2)3-4-8(9)6-11-12/h3-6H,1-2H3
• InChIKey: RPHJVNKZUSDUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-indazole-6-carboxylate
• IUPAC Traditional name: methyl 1-methylindazole-6-carboxylate
• Synonyms: 6-(Methoxycarbonyl)-1-methyl-1H-indazole; Methyl 1-methyl-1H-indazole-6-carboxylate; 1-Methyl-1H-indazole-6-carboxylic acid methyl ester

Database IDs

• CAS Number: 1007219-73-9
• MDL Number: MFCD11109403
• PubChem SID: 162030248
• PubChem CID: 22598983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4234527
• LogD (pH = 7.4): 1.4234606
• Log P: 1.4234607
• Molar Refractivity: 63.3144 cm^3
• Polarizability: 20.82236 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%