[2-(1-methyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine

• ChemBase ID: 284373
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1(cn(nc1)C)C1OCCC1CN
• Canonical SMILES: NCC1CCOC1c1cnn(c1)C
• InChI: InChI=1S/C9H15N3O/c1-12-6-8(5-11-12)9-7(4-10)2-3-13-9/h5-7,9H,2-4,10H2,1H3
• InChIKey: BSDDZDZDSASPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-methyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine
• IUPAC Traditional name: [2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
• Synonyms: [2-(1-methyl-1H-pyrazol-4-yl)oxolan-3-yl]methanamine

Database IDs

• MDL Number: MFCD21647452
• PubChem SID: 180669904
• PubChem CID: 71875539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4125376
• LogD (pH = 7.4): -2.8448646
• Log P: -0.3945837
• Molar Refractivity: 61.6987 cm^3
• Polarizability: 19.592306 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.675

Product Information

• Purity: 95%