methyl 1H-indazole-7-carboxylate

• ChemBase ID: 64511
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c2[nH]ncc2ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)7-4-2-3-6-5-10-11-8(6)7/h2-5H,1H3,(H,10,11)
• InChIKey: GEWJEKADAXWFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indazole-7-carboxylate
• IUPAC Traditional name: methyl 1H-indazole-7-carboxylate
• Synonyms: 7-(Methoxycarbonyl)-1H-indazole; Methyl 1H-indazole-7-carboxylate; 1H-Indazole-7-carboxylic acid methyl ester; Methyl 1H-indazole-7-carboxylate; 1H-Indazole-7-carboxylic acid methyl ester; 1H-吲唑-7-羧酸甲酯

Database IDs

• CAS Number: 755752-82-0
• MDL Number: MFCD07371608
• PubChem SID: 162030250
• PubChem CID: 24728931

CALCULATED PROPERTIES

• Acid pKa: 9.154858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2996874
• LogD (pH = 7.4): 1.2924006
• Log P: 1.2997847
• Molar Refractivity: 48.0984 cm^3
• Polarizability: 19.063623 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: none

Safety Information

• Storage Warning: IRRITANT; 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%; 97%