CAS 124931-12-0|diethyl {[methoxy(methyl)carbamoyl]methyl}phosphonate|Diethyl(N-methoxy-N-methylcarbamoylmethyl)phosphonate|diethyl [methoxy(methyl)carbamoyl]methylphosphonate|N-甲氧基-N-甲羰基甲基膦...

General Information

Structure

Molecular Formula

C₈H₁₈NO₅P

Molecular Mass

239.205981

Exact Mass

239.09225931

Charge

InChI

InChI=1S/C8H18NO5P/c1-5-13-15(11,14-6-2)7-8(10)9(3)12-4/h5-7H2,1-4H3

InChIKey

WYLRYBDGIILFIR-UHFFFAOYSA-N

Canonic Smiles

CCOP(=O)(CC(=O)N(OC)C)OCC

Isomeric Smiles

P(=O)(OCC)(OCC)CC(=O)N(OC)C

Calculated Properties

JChem

Acid pKa

9.991959

H Acceptors

H Donor

LogD (pH = 5.5)

0.05622206

LogD (pH = 7.4)

0.055128127

Log P

0.056236025

Molar Refractivity

55.0616

Polarizability

22.211113

Polar Surface Area

65.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

diethyl {[methoxy(methyl)carbamoyl]methyl}phosphonate

Synonyms

Diethyl(N-methoxy-N-methylcarbamoylmethyl)phosphonateN-甲氧基-N-甲羰基甲基膦酸二乙酯N-Methoxy-N-methyl-2-(diethyl phosphono)acetamideDiethylphosphonoacetic acid N-methyl-N-methoxyamideDiethyl (N-methoxy-N-methylcarbamoylmethyl)phosphonateDiethyl N-methoxy-N-methylphosphonoacetamideN-Methoxy-N-methyl-phosphonoacetamide diethyl ester

IUPAC Traditional name

diethyl [methoxy(methyl)carbamoyl]methylphosphonate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Beilstein Number

Registration numbers

Properties

Product Information

Purity

96%

Linear Formula

CH3ON(CH3)COCH2P(O)(OC2H5)2

Physical Property

Density

1.163 g/mL at 25 °C(lit.)

Flash Point

230 °F

110 °C

Boiling Point

90 °C/17 mmHg(lit.)

Refractive Index

n20/D 1.455(lit.)

Safety Information

Personal Protective Equipment

Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

GHS Precautionary statements

P261-P305+P351+P338

European Hazard Symbols

Irritant (Xi)

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315-H319-H335

36/37/38

26-36

Warning

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Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

362433

Application
Wittig carbonylating reagent.7
Reactant for:
• Preparation of ring-expanded bryostatin analogs as antitumor agents1
• Asymmertic synthesis of pinnatoxins A and G via diastereoselective Ireland-Claisen rearrangement, ring closing metathesis, and cyclization2
• Rh2(II)-catalyzed nitro-group migration reactions3
• Stereoselective synthesis of cyclohexanones via phase transfer catalyzed double addition reactions4
• Stereoselective synthesis of (+)-polyrhacitide A via aldol reaction, Horner-Wardsworth-Emmons reaction, Evans acetal intramolecular oxa-Michael reaction and diastereoselective syn reduction reaction as the key steps5
• Preparation of substituted furans via olefin cross-metathesis6
Packaging
1, 5 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity