1,3-dipropylurea

• ChemBase ID: 138884
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: CCCNC(=O)NCCC
• Canonical SMILES: CCCNC(=O)NCCC
• InChI: InChI=1S/C7H16N2O/c1-3-5-8-7(10)9-6-4-2/h3-6H2,1-2H3,(H2,8,9,10)
• InChIKey: AWHORBWDEKTQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dipropylurea
• IUPAC Traditional name: N,N'-dipropylurea
• Synonyms: N,N′-Dipropylurea; 1,3-dipropylurea; 1,3-二丙基脲

Database IDs

• CAS Number: 623-95-0
• EC Number: 210-821-8
• MDL Number: MFCD00192114
• Beilstein Number: 1751900
• PubChem SID: 24867249; 24866166; 162233135
• PubChem CID: 69343

CALCULATED PROPERTIES

• Acid pKa: 15.766075
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.8421789
• LogD (pH = 7.4): 0.84217894
• Log P: 0.84217894
• Molar Refractivity: 41.4812 cm^3
• Polarizability: 15.970419 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 104-106 °C(lit.)
• Hydrophobicity(logP): 1.568

Safety Information

• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ≥97.0% (C); 95%; 97%
• Grade: purum
• Linear Formula: CH3CH2CH2NHCONHCH2CH2CH3

DETAILS

Sigma Aldrich - 417629

Packaging
10 g in glass bottle