1-Aminobutylphosphonic acid

Base Information

• Chemical Name: 1-Aminobutylphosphonic acid
• CAS No.: 13138-36-8
• Molecular Formula: C₄H₁₂NO₃P
• Molecular Weight: 153.118
• Hs Code.: 2931900090
• European Community (EC) Number: 631-339-8
• NSC Number: 117799
• UNII: P36483AQ3G
• Nikkaji Number: J441.089K
• Wikidata: Q27286073
• ChEMBL ID: CHEMBL1089898
• Mol file: 13138-36-8.mol

Synonyms:(1-aminobutyl)phosphonic acid;1-aminobutylphosphonic acid;13138-36-8;Phosphonic acid, P-(1-aminobutyl)-;Phosphonic acid, (1-aminobutyl)-;NSC-117799;DL-(1-Aminobutyl)phosphonic acid;(+/-)-(1-Aminobutyl)phosphonic acid;J441.089K;CHEMBL1089898;P36483AQ3G;Phosphonic acid,P-(1-aminobutyl)-;UNII-P36483AQ3G;alpha-Aminobutanephosphonic acid;NSC117799;alpha-aminobutylphosphonic acid;SCHEMBL745916;BDBM50316029;AKOS015854597;.ALPHA.-AMINOBUTANEPHOSPHONIC ACID;PD179452;FT-0636808;3-(1H-PYRAZOL-1-YLMETHYL)BENZOICACID;EN300-7311376;Q27286073

Chemical Property of 1-Aminobutylphosphonic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.000115mmHg at 25°C
• Melting Point: 276-281 °C
• Boiling Point: 312.5 °C at 760 mmHg
• PKA: 0.92±0.10(Predicted)
• Flash Point: 142.8 °C
• PSA: 93.36000
• Density: 1.3 g/cm³
• LogP: 0.94930
• XLogP3: -3.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 153.05548024
• Heavy Atom Count: 9
• Complexity: 121

Purity/Quality:

99% ^*data from raw suppliers

(1-AMINOBUTYL)PHOSPHONIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(N)P(=O)(O)O

Technology Process of 1-Aminobutylphosphonic acid

There total 16 articles about 1-Aminobutylphosphonic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 75.0%

benzyl 1-(diethoxyphosphoryl)butylcarbamate (114264-10-7) → 1-aminobutylphosphonic acid (13138-36-8)

Guidance literature:

With hydrogenchloride; for 20h; Heating;

DOI:10.1016/S0040-4020(01)86836-8

Reference yield: 65.0%

butyraldehyde (123-72-8) → 1-aminobutylphosphonic acid (13138-36-8)

Guidance literature:

butyraldehyde; With O-benzyl carbamate; acetic acid; phosphorus trichloride; at 20 ℃; for 2.33333h; Heating / reflux;

With hydrogenchloride; water; Heating / reflux;

With methyloxirane; In methanol; at 4 - 10 ℃;

Reference yield:

(1-benzylamino-butyl)-phosphonic acid (25881-33-8) → 1-aminobutylphosphonic acid (13138-36-8)

Guidance literature:

With hydrogen; palladium on activated charcoal; In acetic acid;

DOI:10.1016/S0040-4039(01)97800-1

upstream raw materials:

propyl cyanide

2-diethoxyphosphoryl-pentanoic acid ethyl ester

(1-carbamoyl-butyl)-phosphonic acid diethyl ester

(1-butylidenehydrazino-butyl)-phosphonic acid diethyl ester

Refernces

• 1、 Kudzin, Zbigniew H.,Majchrzak, Michal W.. "1-Aminoalkanephosphonic acids. Addition of diethyl phosphite to N-diisobutylaluminio-aldimines". . p. 245 - 248. Retrieved 1989.
• 2、 Goldeman, Waldemar,Soroka, Miroslaw. "Tritylamine (triphenylmethylamine) in organic synthesis; III. The synthesis of 1-aminoalkylphosphonic acids in the reaction of N-(triphenylmethyl) alkanimines with phosphorus trichloride in acetic acid or with phosphonic (phosphorous) acid in acetic anhydride". experimental part. p. 360 - 369. Retrieved 2011/02/27.
• 3、 Cameron, David G.,Hudson, Harry R.,Pianka, Max. "ORGANOPHOSPHORUS COMPOUNDS AS POTENTIAL FUNGICIDES. PART II. AMINOALKANE-, GUANIDINOALKANE-, AND THIOUREIDOALKANE-PHOSPHONIC ACIDS: PREPARATION, SPECTROSCOPY, AND FUNGICIDAL ACTIVITY". . p. 21 - 38. Retrieved 2007/10/02.