1-amino-3-pentylurea

• ChemBase ID: 264388
• Molecular Formular: C6H15N3O
• Molecular Mass: 145.2028
• Monoisotopic Mass: 145.12151212
• SMILES: C(=O)(NN)NCCCCC
• Canonical SMILES: CCCCCNC(=O)NN
• InChI: InChI=1S/C6H15N3O/c1-2-3-4-5-8-6(10)9-7/h2-5,7H2,1H3,(H2,8,9,10)
• InChIKey: MYFMFYJXDUTRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-pentylurea
• IUPAC Traditional name: 1-amino-3-pentylurea
• Synonyms: 1-amino-3-pentylurea

Database IDs

• MDL Number: MFCD11212589
• PubChem SID: 164320298
• PubChem CID: 21721286

CALCULATED PROPERTIES

• Acid pKa: 13.325586
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.3301884
• LogD (pH = 7.4): 0.33181292
• Log P: 0.3318342
• Molar Refractivity: 40.998 cm^3
• Polarizability: 15.5655365 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.0080

Product Information

• Purity: 95%