1H-indazol-5-yl propanoate

• ChemBase ID: 297000
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CCC(=O)Oc1ccc2c(c1)cn[nH]2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C10H10N2O2/c1-2-10(13)14-8-3-4-9-7(5-8)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: WSQQUWOLLJPBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-5-yl propanoate
• IUPAC Traditional name: 1H-indazol-5-yl propanoate
• Synonyms: 1H-Indazole-5-carboxylic acid ethyl ester; Ethyl 1H-indazole-5-carboxylate; 1H-吲唑-5-羧酸乙酯

Database IDs

• CAS Number: 192944-51-7
• MDL Number: MFCD03426220
• PubChem SID: 180682531
• PubChem CID: 73995138

CALCULATED PROPERTIES

• Acid pKa: 12.2972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6040784
• LogD (pH = 7.4): 1.6040988
• Log P: 1.6041045
• Molar Refractivity: 51.8324 cm^3
• Polarizability: 20.902767 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%