Triethyl 2-phosphonobutyrate

• CAS: 17145-91-4
• Catalog Number: ACM17145914-1
• Category: Other Products
• Molecular Weight: 252.24
• Molecular Formula: C10H21O5P
• Synonyms: Ethyl 2-(diethoxyphosphoryl)butanoate; α-Diethylphosphonobutanoic acid ethyl ester
• IUPAC Name: ethyl 2-diethoxyphosphorylbutanoate
• InChI: GYUCVQSNZFRDRL-UHFFFAOYSA-N
• InChI Key: InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3
• Boiling Point: 152-154 °C at 14 mmHg(lit.)
• Flash Point: >230 °F
• Density: 1.064 g/mL at 25 °C(lit.)
• Appearance: Liquid
• Isomeric SMILES: CCC(C(=O)OCC)P(=O)(OCC)OCC

Custom Q&A

What is the IUPAC name of the compound featured?

The IUPAC name of the compound is ethyl 2-diethoxyphosphorylbutanoate.

What is the molecular formula of the compound?

The molecular formula is C10H21O5P.

What is the CAS number of the compound?

The CAS number is 17145-91-4.

How many heavy atoms are present in the compound?

There are 16 heavy atoms in the compound.

What is the molecular weight of the compound?

The molecular weight is 252.24g/mol.

How many hydrogen bond acceptors are present in the compound?

There are 5 hydrogen bond acceptors in the compound.

How many rotatable bonds are present in the compound?

There are 9 rotatable bonds in the compound.

What is the XLogP3 value of the compound?

The XLogP3 value is 1.4.

What is the exact mass of the compound?

The exact mass is 252.11266076.

What are some of the depositor-supplied synonyms for the compound?

Some of the synonyms include Triethyl 2-phosphonobutyrate, Ethyl 2-(diethoxyphosphoryl)butanoate, and Butyric acid, 2-phosphono-, triethyl ester.

Synthetic Use

Upstream Synthesis Route 1

• 74-96-4
• 867-13-0

• 17145-91-4

Reference: [1]Magalhães, Joana; Annunziato, Giannamaria; Franko, Nina; Pieroni, Marco; Campanini, Barbara; Bruno, Agostino; Costantino, Gabriele
[Journal of Chemical Information and Modeling, 2018, vol. 58, # 3, p. 710 - 723]
[2]Nakano; Atsuumi; Koike; Tanaka; Funabashi; Hashimoto; Ohkubo; Morishima
[Bulletin of the Chemical Society of Japan, 1990, vol. 63, # 8, p. 2224 - 2232]
[3]Nakazato, Atsuro; Kumagai, Toshihito; Ohta, Kohmei; Chaki, Shigeyuki; Okuyama, Shigeru; Tomisawa, Kazuyuki
[Journal of Medicinal Chemistry, 1999, vol. 42, # 19, p. 3965 - 3970]
[4]Pieroni, Marco; Annunziato, Giannamaria; Azzali, Elisa; Dessanti, Paola; Mercurio, Ciro; Meroni, Giuseppe; Trifiró, Paolo; Vianello, Paola; Villa, Manuela; Beato, Claudia; Varasi, Mario; Costantino, Gabriele
[European Journal of Medicinal Chemistry, 2015, vol. 92, p. 377 - 386]
[5]Pieroni, Marco; Annunziato, Giannamaria; Beato, Claudia; Wouters, Randy; Benoni, Roberto; Campanini, Barbara; Pertinhez, Thelma A.; Bettati, Stefano; Mozzarelli, Andrea; Costantino, Gabriele
[Journal of Medicinal Chemistry, 2016, vol. 59, # 6, p. 2567 - 2578]

Downstream Synthesis Route 1

• 17145-91-4
• 116993-95-4

• 130980-99-3

Reference: [1]Nakano; Atsuumi; Koike; Tanaka; Funabashi; Hashimoto; Ohkubo; Morishima
[Bulletin of the Chemical Society of Japan, 1990, vol. 63, # 8, p. 2224 - 2232]

Downstream Synthesis Route 2

• 17145-91-4
• 100-52-7

• 54110-97-3

Reference: [1]Petroski; Weisleder
[Synthetic Communications, 2001, vol. 31, # 1, p. 89 - 95]

* For details of the synthesis route, please refer to the original source to ensure accuracy.