1H-indazol-6-yl propanoate

• ChemBase ID: 296879
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: CCC(=O)Oc1ccc2cn[nH]c2c1
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C10H10N2O2/c1-2-10(13)14-8-4-3-7-6-11-12-9(7)5-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: FJQQENZZJWSIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazol-6-yl propanoate
• IUPAC Traditional name: 1H-indazol-6-yl propanoate
• Synonyms: 1H-Indazole-6-carboxylic acid ethyl ester; Ethyl 1H-indazole-6-carboxylate; 1H-吲唑-6-羧酸乙酯

Database IDs

• MDL Number: MFCD07371613
• PubChem SID: 180682410
• PubChem CID: 73995134

CALCULATED PROPERTIES

• Acid pKa: 11.9788885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.604082
• LogD (pH = 7.4): 1.6040931
• Log P: 1.6041045
• Molar Refractivity: 51.8324 cm^3
• Polarizability: 20.902996 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• TSCA Listed: 否
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%