(pyrrolidin-3-yl)urea hydrochloride

• ChemBase ID: 243706
• Molecular Formular: C5H12ClN3O
• Molecular Mass: 165.62128
• Monoisotopic Mass: 165.0668897
• SMILES: C(=O)(NC1CCNC1)N.Cl
• Canonical SMILES: NC(=O)NC1CNCC1.Cl
• InChI: InChI=1S/C5H11N3O.ClH/c6-5(9)8-4-1-2-7-3-4;/h4,7H,1-3H2,(H3,6,8,9);1H
• InChIKey: GJIQTYBFKDIDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyrrolidin-3-yl)urea hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylurea hydrochloride
• Synonyms: (pyrrolidin-3-yl)urea hydrochloride

Database IDs

• MDL Number: MFCD22741200
• PubChem SID: 164299616
• PubChem CID: 71757319

CALCULATED PROPERTIES

• Acid pKa: 15.434237
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.7891717
• LogD (pH = 7.4): -4.3669057
• Log P: -1.5563593
• Molar Refractivity: 33.3303 cm^3
• Polarizability: 13.11384 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.343

Product Information

• Purity: 95%