[3-(dimethylamino)propyl]urea hydrochloride

• ChemBase ID: 265662
• Molecular Formular: C6H16ClN3O
• Molecular Mass: 181.66374
• Monoisotopic Mass: 181.09818983
• SMILES: C(=O)(NCCCN(C)C)N.Cl
• Canonical SMILES: CN(CCCNC(=O)N)C.Cl
• InChI: InChI=1S/C6H15N3O.ClH/c1-9(2)5-3-4-8-6(7)10;/h3-5H2,1-2H3,(H3,7,8,10);1H
• InChIKey: LEQLARZRKYFRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl]urea hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)propylurea hydrochloride
• Synonyms: [3-(dimethylamino)propyl]urea hydrochloride

Database IDs

• MDL Number: MFCD14705818
• PubChem SID: 164321572
• PubChem CID: 47002478

CALCULATED PROPERTIES

• Acid pKa: 15.901807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.385395
• LogD (pH = 7.4): -2.9541752
• Log P: -1.0615535
• Molar Refractivity: 40.9238 cm^3
• Polarizability: 15.66273 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.541

Product Information

• Purity: 95%