1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride

• ChemBase ID: 272235
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1(nccc1)CC1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)Cn1cccn1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-3-8(9-4-1)7-11-6-2-5-10-11;;/h2,5-6,8-9H,1,3-4,7H2;2*1H
• InChIKey: JBBKHOZGSWDUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)pyrazole dihydrochloride
• Synonyms: 1-(pyrrolidin-2-ylmethyl)-1H-pyrazole dihydrochloride

Database IDs

• MDL Number: MFCD18380626
• PubChem SID: 164328145
• PubChem CID: 50988262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.735608
• LogD (pH = 7.4): -2.4902408
• Log P: 0.502267
• Molar Refractivity: 54.897 cm^3
• Polarizability: 17.058844 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%