1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-amine

• ChemBase ID: 116885
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1n(cc(c1)N)CCN1CCOCC1
• Canonical SMILES: Nc1cnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C9H16N4O/c10-9-7-11-13(8-9)2-1-12-3-5-14-6-4-12/h7-8H,1-6,10H2
• InChIKey: AMDUVBKOPJXBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)ethyl]pyrazol-4-amine
• Synonyms: 1-(2-morpholin-4-ylethyl)-1H-pyrazol-4-amine dihydrochloride; 1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-amine; 1-(2-Morpholin-4-ylethyl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD09965621
• PubChem SID: 162102239
• PubChem CID: 28394826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8455848
• LogD (pH = 7.4): -0.70550865
• Log P: -0.627676
• Molar Refractivity: 66.7554 cm^3
• Polarizability: 20.745749 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.91; -1.348
• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl