3-Aminopropylphosphonic acid

HCID 97587CAS 13138-33-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
Summenformel: C3H10NO3P
Durchschnittliche Molmasse: 139,09 g/mol
Monoisotopische Masse: 139,03982981

Überblick

(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.

Namen und Bezeichner

Bevorzugter Name: 3-Aminopropylphosphonic acid
IUPAC: 3-aminopropylphosphonic acid
Englischer Name: 3-Aminopropylphosphonic acid
Summenformel: C3H10NO3P
Molmasse: 139.09

Namen und Synonyme

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

Weitere Namen anzeigen

TIMTEC-BB SBB0041843-AMinopropylphosphonic3-Aminopropyl-phosphonate3-AMINOPROPYLPHOSPHONIC ACID 97%(3-Aminopropyl)phosphonic acid,97%

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -4,5
Polarare Oberfläche (TPSA): 83,6 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 98,7

Physikochemische Eigenschaften

Schmelzpunkt: 294 °C · 294 °C (dec.)(lit.)
Siedepunkt: 343 · 343.0±44.0 °C(Predicted)
Dichte: 1.378 · 1.378±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 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
pka: 2.11 · 2.11±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to faintly greenish
Wasserlöslichkeit: soluble
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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.