2-[2-(1H-pyrazol-1-yl)ethoxy]aniline hydrochloride

• ChemBase ID: 18972
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1(nccc1)CCOc1c(N)cccc1.Cl
• Canonical SMILES: Nc1ccccc1OCCn1cccn1.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c12-10-4-1-2-5-11(10)15-9-8-14-7-3-6-13-14;/h1-7H,8-9,12H2;1H
• InChIKey: IPDZRKCCPZTZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-pyrazol-1-yl)ethoxy]aniline hydrochloride
• IUPAC Traditional name: 2-[2-(pyrazol-1-yl)ethoxy]aniline hydrochloride
• Synonyms: 2-(2-Pyrazol-1-yl-ethoxy)-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD08448116
• PubChem SID: 160982279
• PubChem CID: 45075201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1917883
• LogD (pH = 7.4): 1.215913
• Log P: 1.2162296
• Molar Refractivity: 70.214 cm^3
• Polarizability: 22.14991 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false