3-アミノプロピルホスホン酸

3-Aminopropylphosphonic acid

HCID 97587CAS 13138-33-5

基本情報

標準SMILES: NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
分子式: C3H10NO3P
平均分子量: 139.09 g/mol
単同位体質量: 139.03982981

概要

(3-aminopropyl)phosphonic acid is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has a role as a GABAB receptor agonist. It is a member of phosphonic acids and a primary amino compound. It is functionally related to a phosphonic acid. It is a tautomer of a (3-aminopropyl)phosphonic acid zwitterion.

名称と識別子

優先名称: 3-Aminopropylphosphonic acid
IUPAC: 3-aminopropylphosphonic acid
現地名: 3-アミノプロピルホスホン酸
英語名: 3-Aminopropylphosphonic acid
分子式: C3H10NO3P
分子量: 139.09

名称と別名

3-Aminopropylphosphonic acid13138-33-5(3-aminopropyl)phosphonic acidNSC-133832VM92T06VPBCHEBI:142993RefChem:497782625-723-4Phosphonic acid, P-(3-aminopropyl)-Phosphonic acid, (3-aminopropyl)-MFCD00008222(3-Amino-propyl)-phosphonic acid

名称をさらに表示

3-アミノプロピル-ホスホナート(3-アミノプロピル)ホスホン酸3-アミノプロピルホスホン酸3‐アミノプロピルホスホン酸TIMTEC-BB SBB0041843-AMinopropylphosphonic3-Aminopropyl-phosphonate3-AMINOPROPYLPHOSPHONIC ACID 97%(3-Aminopropyl)phosphonic acid,97%

CHEMBL2860773-phosphonopropylamineAminopropylphosphonate3-AminopropylphosphonicacidUNII-VM92T06VPBNSC 133832Lopac-A-71623-aminopropanephosphonic acid

データベース識別子

CAS: 13138-33-5
PubChem CID: 97587
DTXSID: DTXSID50157018
ChEMBL: CHEMBL286077
ChEBI: CHEBI:142993
UNII: VM92T06VPB
EC Number: 625-723-4
Nikkaji: J236.443C

物性

構造計算による物性

XLogP: -4.5
極性表面積: 83.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 98.7

物理化学的性質

融点: 294 °C · 294 °C (dec.)(lit.)
沸点: 343 · 343.0±44.0 °C(Predicted)
比重(密度): 1.378 · 1.378±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 2 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS (pH 7.2) (1:3): 0.25 mg/ml
酸解離定数(Pka): 2.11 · 2.11±0.10(Predicted)
外見: 粉
色: オフホワイトからわずかに緑がかった色
水溶解度: 溶ける
InChI: InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
SMILES: P(CCCN)(=O)(O)O

化学的性質

化学的特性Off-white to faintly greenish powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29310099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用3-Aminopropylphosphonic acid was used as a selective antagonist of GABA(C) receptor.

一般的な説明The relative nonspecific binding of the DNA-conjugated gold nanoparticles (AuNPs) to the indium-tin oxide electrodes modified with 3-aminopropylphosphonic acid was examined by measuring the electrocatalytic anodic current of hydrazine caused by the nonspecifically absorbed AuNPs.