5-(oxan-4-yl)-1H-pyrazol-3-amine

• ChemBase ID: 65765
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: [nH]1nc(cc1C1CCOCC1)N
• Canonical SMILES: Nc1cc([nH]n1)C1CCOCC1
• InChI: InChI=1S/C8H13N3O/c9-8-5-7(10-11-8)6-1-3-12-4-2-6/h5-6H,1-4H2,(H3,9,10,11)
• InChIKey: AQPGNHFZFXIMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxan-4-yl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(oxan-4-yl)-1H-pyrazol-3-amine
• Synonyms: 5-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazol-3-amine; 5-(oxan-4-yl)-1H-pyrazol-3-amine

Database IDs

• CAS Number: 1000896-69-4
• MDL Number: MFCD17243848; MFCD20502055
• PubChem SID: 162031504
• PubChem CID: 54595847

CALCULATED PROPERTIES

• Acid pKa: 16.063889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28764346
• LogD (pH = 7.4): 0.30724585
• Log P: 0.30750158
• Molar Refractivity: 48.4539 cm^3
• Polarizability: 17.374657 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.145

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%