2-[2-(3-amino-1H-pyrazol-1-yl)ethoxy]ethan-1-ol

• ChemBase ID: 276380
• Molecular Formular: C7H13N3O2
• Molecular Mass: 171.19702
• Monoisotopic Mass: 171.10077667
• SMILES: n1n(ccc1N)CCOCCO
• Canonical SMILES: OCCOCCn1ccc(n1)N
• InChI: InChI=1S/C7H13N3O2/c8-7-1-2-10(9-7)3-5-12-6-4-11/h1-2,11H,3-6H2,(H2,8,9)
• InChIKey: LNQNSOGDFJPMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-amino-1H-pyrazol-1-yl)ethoxy]ethan-1-ol
• IUPAC Traditional name: 2-[2-(3-aminopyrazol-1-yl)ethoxy]ethanol
• Synonyms: 2-[2-(3-amino-1H-pyrazol-1-yl)ethoxy]ethan-1-ol

Database IDs

• MDL Number: MFCD12785232
• PubChem SID: 164332290
• PubChem CID: 54594165

CALCULATED PROPERTIES

• Acid pKa: 15.121204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5766634
• LogD (pH = 7.4): -0.570519
• Log P: -0.57044005
• Molar Refractivity: 57.3111 cm^3
• Polarizability: 16.920649 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.161

Product Information

• Purity: 95%