(3-aminopropyl)(diethoxymethyl)phosphinic acid

• ChemBase ID: 126479
• Molecular Formular: C8H20NO4P
• Molecular Mass: 225.222461
• Monoisotopic Mass: 225.11299476
• SMILES: CCOC(OCC)P(=O)(CCCN)O
• Canonical SMILES: NCCCP(=O)(C(OCC)OCC)O
• InChI: InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)
• InChIKey: QIIVUOWTHWIXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)(diethoxymethyl)phosphinic acid
• IUPAC Traditional name: 3-aminopropyl(diethoxymethyl)phosphinic acid
• Synonyms: CGP-35348

Database IDs

• CAS Number: 123690-79-9
• PubChem SID: 162220812
• PubChem CID: 107699
• Chemspider ID: 96869
• Wikipedia Title: CGP-35348

CALCULATED PROPERTIES

• Acid pKa: 0.6773653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2926883
• LogD (pH = 7.4): -1.2932745
• Log P: -1.2926971
• Molar Refractivity: 55.3737 cm^3
• Polarizability: 22.186104 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true