dibutyl [(diethylcarbamoyl)methyl]phosphonate

• ChemBase ID: 110195
• Molecular Formular: C14H30NO4P
• Molecular Mass: 307.366061
• Monoisotopic Mass: 307.19124508
• SMILES: CCN(CC)C(=O)CP(=O)(OCCCC)OCCCC
• Canonical SMILES: CCCCOP(=O)(CC(=O)N(CC)CC)OCCCC
• InChI: InChI=1S/C14H30NO4P/c1-5-9-11-18-20(17,19-12-10-6-2)13-14(16)15(7-3)8-4/h5-13H2,1-4H3
• InChIKey: SGGUHCSKZHSULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl [(diethylcarbamoyl)methyl]phosphonate
• IUPAC Traditional name: dibutyl (diethylcarbamoyl)methylphosphonate
• Synonyms: DIBUTYL-N,N-DIETHYLCARBAMOYLMETHYLENEPHOSPHONATE

Database IDs

• CAS Number: 7439-68-1
• PubChem SID: 162096374
• PubChem CID: 2843612

CALCULATED PROPERTIES

• Acid pKa: 9.922227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3966339
• LogD (pH = 7.4): 2.3953497
• Log P: 2.3966503
• Molar Refractivity: 81.4586 cm^3
• Polarizability: 32.422802 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214077

MP Biomedicals Rare Chemical collection