1-(1-ethyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride

• ChemBase ID: 274618
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(cn(nc1)CC)C(N)CC.Cl.Cl
• Canonical SMILES: CCn1ncc(c1)C(CC)N.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-3-8(9)7-5-10-11(4-2)6-7;;/h5-6,8H,3-4,9H2,1-2H3;2*1H
• InChIKey: JUJBXMMUFCUJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)propan-1-amine dihydrochloride
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18838911
• PubChem SID: 164330528
• PubChem CID: 54593282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1519613
• LogD (pH = 7.4): -1.1199937
• Log P: 0.82277966
• Molar Refractivity: 57.1262 cm^3
• Polarizability: 17.785408 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%