methyl 1H-indazole-5-carboxylate

• ChemBase ID: 64507
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1[nH]c2c(cc(C(=O)OC)cc2)c1
• Canonical SMILES: COC(=O)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-8-7(4-6)5-10-11-8/h2-5H,1H3,(H,10,11)
• InChIKey: LPLOEZPPYOSNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indazole-5-carboxylate
• IUPAC Traditional name: methyl 1H-indazole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-1H-indazole; Methyl 1H-indazole-5-carboxylate; 1H-Indazole-5-carboxylic acid methyl ester

Database IDs

• CAS Number: 473416-12-5
• MDL Number: MFCD07371609
• PubChem SID: 162030246
• PubChem CID: 22260640

CALCULATED PROPERTIES

• Acid pKa: 11.121557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2997757
• LogD (pH = 7.4): 1.2997041
• Log P: 1.2997847
• Molar Refractivity: 48.0984 cm^3
• Polarizability: 19.057438 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.9

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%