[1-(oxan-2-yl)-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 796356
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: C(N)c1cnn(c1)C1OCCCC1
• Canonical SMILES: NCc1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C9H15N3O/c10-5-8-6-11-12(7-8)9-3-1-2-4-13-9/h6-7,9H,1-5,10H2
• InChIKey: AMLIQJDXZAPTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(oxan-2-yl)-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(oxan-2-yl)pyrazol-4-yl]methanamine
• Synonyms: (1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)MethanaMine

Database IDs

• CAS Number: 1038392-15-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4922862
• LogD (pH = 7.4): -1.2219232
• Log P: 0.42744154
• Molar Refractivity: 61.4683 cm^3
• Polarizability: 19.671356 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%