1-(2-methoxyethyl)-1H-pyrazol-4-amine

• ChemBase ID: 118092
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1n(cc(c1)N)CCOC
• Canonical SMILES: COCCn1cc(cn1)N
• InChI: InChI=1S/C6H11N3O/c1-10-3-2-9-5-6(7)4-8-9/h4-5H,2-3,7H2,1H3
• InChIKey: LURMHCWOXHNATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2-methoxyethyl)pyrazol-4-amine
• Synonyms: 1-(2-methoxyethyl)-1H-pyrazol-4-amine

Database IDs

• CAS Number: 948570-74-9
• MDL Number: MFCD09965625
• PubChem SID: 162091087
• PubChem CID: 42281885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4748329
• LogD (pH = 7.4): -0.47479606
• Log P: -0.47479558
• Molar Refractivity: 50.7053 cm^3
• Polarizability: 14.433313 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.873
• Hydrophobicity(logP): -0.603

Product Information

• Purity: 95%; 95+%