diphenyl (1-amino-3-methylbutyl)phosphonate hydrochloride

• ChemBase ID: 79875
• Molecular Formular: C17H23ClNO3P
• Molecular Mass: 355.796181
• Monoisotopic Mass: 355.11040791
• SMILES: P(=O)(Oc1ccccc1)(C(CC(C)C)N)Oc1ccccc1.Cl
• Canonical SMILES: NC(P(=O)(Oc1ccccc1)Oc1ccccc1)CC(C)C.Cl
• InChI: InChI=1S/C17H22NO3P.ClH/c1-14(2)13-17(18)22(19,20-15-9-5-3-6-10-15)21-16-11-7-4-8-12-16;/h3-12,14,17H,13,18H2,1-2H3;1H
• InChIKey: CJYGVKCVQNBDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (1-amino-3-methylbutyl)phosphonate hydrochloride
• IUPAC Traditional name: diphenyl 1-amino-3-methylbutylphosphonate hydrochloride
• Synonyms: Diphenyl 1-amino-3-methylbutylphosphonate hydrochloride

Database IDs

• MDL Number: MFCD09998734
• PubChem SID: 162044638
• PubChem CID: 44118848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2965833
• LogD (pH = 7.4): 2.9473076
• Log P: 4.1134033
• Molar Refractivity: 87.3826 cm^3
• Polarizability: 35.271366 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant