butyl(diaminophosphoryl)amine

• ChemBase ID: 163487
• Molecular Formular: C4H14N3OP
• Molecular Mass: 151.147221
• Monoisotopic Mass: 151.08744871
• SMILES: N(CCCC)P(=O)(N)N
• Canonical SMILES: CCCCNP(=O)(N)N
• InChI: InChI=1S/C4H14N3OP/c1-2-3-4-7-9(5,6)8/h2-4H2,1H3,(H5,5,6,7,8)
• InChIKey: LFOGKIUXIQBHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(diaminophosphoryl)amine
• IUPAC Traditional name: butyl(diaminophosphoryl)amine
• Synonyms: Butyl-phosphoric Triamide; N-Butylphosphoric Triamide; N-(n-Butyl)phosphoric Triamide

Database IDs

• CAS Number: 25316-39-6
• PubChem SID: 162257622
• PubChem CID: 20439560

CALCULATED PROPERTIES

• Acid pKa: 16.197975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1971589
• LogD (pH = 7.4): -1.1971567
• Log P: -1.1971565
• Molar Refractivity: 38.0284 cm^3
• Polarizability: 15.968617 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 107-113°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B693650

N-Alkyl phosphoric triamide useful as urease inhibitors.