5-(2-aminoethyl)-2,3-dihydro-1H-pyrazol-3-one dihydrochloride

• ChemBase ID: 241061
• Molecular Formular: C5H11Cl2N3O
• Molecular Mass: 200.06634
• Monoisotopic Mass: 199.02791735
• SMILES: c1c(=O)[nH][nH]c1CCN.Cl.Cl
• Canonical SMILES: NCCc1[nH][nH]c(=O)c1.Cl.Cl
• InChI: InChI=1S/C5H9N3O.2ClH/c6-2-1-4-3-5(9)8-7-4;;/h3H,1-2,6H2,(H2,7,8,9);2*1H
• InChIKey: WBEYPYJUSOPBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-aminoethyl)-2,3-dihydro-1H-pyrazol-3-one dihydrochloride
• IUPAC Traditional name: 5-(2-aminoethyl)-1,2-dihydropyrazol-3-one dihydrochloride
• Synonyms: 5-(2-aminoethyl)-2,3-dihydro-1H-pyrazol-3-one dihydrochloride

Database IDs

• MDL Number: MFCD22421806
• PubChem SID: 164296971
• PubChem CID: 71756700

CALCULATED PROPERTIES

• Acid pKa: 8.00231
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.622604
• LogD (pH = 7.4): -3.4476361
• Log P: -2.8186893
• Molar Refractivity: 45.5273 cm^3
• Polarizability: 12.865561 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): -1.004

Product Information

• Purity: 95%