diethyl (3-aminopropyl)phosphonate

• ChemBase ID: 297902
• Molecular Formular: C7H18NO3P
• Molecular Mass: 195.196481
• Monoisotopic Mass: 195.10243007
• SMILES: NCCCP(=O)(OCC)OCC
• Canonical SMILES: NCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C7H18NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-8H2,1-2H3
• InChIKey: DQORFBNFNLHVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-aminopropyl)phosphonate
• IUPAC Traditional name: diethyl 3-aminopropylphosphonate
• Synonyms: (3-Aminopropyl)phosphonic acid diethyl ester; Diethyl (3-aminopropyl)phosphonate; (3-氨丙基)磷酸二乙酯

Database IDs

• CAS Number: 4402-24-8
• EC Number: 224-535-6
• MDL Number: MFCD11110596
• PubChem SID: 180683433
• PubChem CID: 78113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.310346
• LogD (pH = 7.4): -2.7570798
• Log P: -0.112081885
• Molar Refractivity: 48.5788 cm^3
• Polarizability: 19.85998 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.053

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%