1-(oxan-2-yl)-1H-pyrazole

• ChemBase ID: 140432
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1cnn(c1)C1CCCCO1
• Canonical SMILES: C1CCC(OC1)n1cccn1
• InChI: InChI=1S/C8H12N2O/c1-2-7-11-8(4-1)10-6-3-5-9-10/h3,5-6,8H,1-2,4,7H2
• InChIKey: IMZWSOSYNFVECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(oxan-2-yl)pyrazole
• Synonyms: 1-(2-Tetrahydropyranyl)-1H-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole; 1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole; 1-(四氢-2H-吡喃-2-基)-1H-吡唑; 1-(2-四氢吡喃基)-1H-吡唑

Database IDs

• CAS Number: 449758-17-2
• MDL Number: MFCD11044692
• PubChem SID: 162234676
• PubChem CID: 21866310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3016038
• LogD (pH = 7.4): 1.3016722
• Log P: 1.301673
• Molar Refractivity: 52.9949 cm^3
• Polarizability: 16.308598 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 220 °F
• Density: 1.084 g/mL at 25 °C
• Refractive Index: n20/D 1.503

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - 694665

Application
1-THP-protected 1H-pyrazole as the valuable starter for the preparation of pyrazolylboronic ester, which is useful in the synthesis of pyrazoloisoindoles and other pyrazole derivatives1,2
Packaging
1, 5 g in glass bottle