(3-aminopropyl)(diethoxymethyl)phosphinic acid hydrate

• ChemBase ID: 132846
• Molecular Formular: C8H22NO5P
• Molecular Mass: 243.237741
• Monoisotopic Mass: 243.12355944
• SMILES: CCOC(OCC)P(=O)(CCCN)O.O
• Canonical SMILES: NCCCP(=O)(C(OCC)OCC)O.O
• InChI: InChI=1S/C8H20NO4P.H2O/c1-3-12-8(13-4-2)14(10,11)7-5-6-9;/h8H,3-7,9H2,1-2H3,(H,10,11);1H2
• InChIKey: SRBHGEXMDCJOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123690-79-9(freeacid)
• MDL Number: MFCD11045877
• PubChem SID: 162227123
• PubChem CID: 71308602

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

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (NMR)

DETAILS

Sigma Aldrich - C5851

Biochem/physiol Actions
CGP 35348 hydrate is a GABAB-receptor antagonist.
Caution
Product is hygroscopic