(4-aminobutyl)urea hydrochloride

• ChemBase ID: 276066
• Molecular Formular: C5H14ClN3O
• Molecular Mass: 167.63716
• Monoisotopic Mass: 167.08253976
• SMILES: C(=O)(NCCCCN)N.Cl
• Canonical SMILES: NCCCCNC(=O)N.Cl
• InChI: InChI=1S/C5H13N3O.ClH/c6-3-1-2-4-8-5(7)9;/h1-4,6H2,(H3,7,8,9);1H
• InChIKey: LRLBYNXGTCDIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutyl)urea hydrochloride
• IUPAC Traditional name: N-carbamoylputrescine hydrochloride
• Synonyms: (4-aminobutyl)urea hydrochloride

Database IDs

• MDL Number: MFCD19382029
• PubChem SID: 164331976
• PubChem CID: 19261533

CALCULATED PROPERTIES

• Acid pKa: 15.847534
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -4.3748507
• LogD (pH = 7.4): -3.7527223
• Log P: -1.3598192
• Molar Refractivity: 35.4991 cm^3
• Polarizability: 13.828541 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -1.604

Product Information

• Purity: 95%