Grundinformationen
- Standard-SMILES
CC(CN)c1ccccc1- InChIKey
AXORVIZLPOGIRG-UHFFFAOYSA-N- Summenformel
- C9H13N
- Durchschnittliche Molmasse
- 135,21 g/mol
- Monoisotopische Masse
- 135,10479942
Überblick
2-phenylpropylamine is a phenylalkylamine that is propan-1-amine substituted by a phenyl group at position 2. It is classified as a doping agent by the World Anti-Doping Agency. It has a role as an antihypotensive agent. It is a member of benzenes and a phenylalkylamine.
Namen und Bezeichner
- Bevorzugter Name
- 2-Phenylpropylamine
- IUPAC
- 2-phenylpropan-1-amine
- Lokaler Name
- β-Methylphenethylamin
- Englischer Name
- 2-PHENYLPROPYLAMINE
- Summenformel
- C9H13N
- Molmasse
- 135.21
Namen und Synonyme
2-Phenylpropylamine582-22-9beta-Methylphenethylamine2-phenyl-1-propanamine2-phenyl-1-propylamine2-PHENYLPROPANAMINEBenzeneethanamine, .beta.-methyl-.beta.-Methylphenethylamine6XL7O3V13LBenzeneethanamine, beta-methyl-NSC-272273DTXSID10870630
Weitere Namen anzeigen
β-MethylphenethylamineNSC 272273AKOS 236-27ASISCHEM D19374AKOS BBS-00006774RARECHEM AL BW 0191
RefChem:478223DTXCID50818334(+-)-BETA-METHYLPHENETHYLAMINE(+-)-.BETA.-METHYLPHENETHYLAMINE209-479-22-phenylpropan-1-amine1-Amino-2-phenylpropaneBMPEA
Datenbank-Bezeichner
- CAS
582-22-9- PubChem CID
- 11398
- DTXSID
DTXSID10870630- ChEMBL
CHEMBL158578- ChEBI
CHEBI:229522- UNII
- 6XL7O3V13L
- EC Number
- 209-479-2
- Nikkaji
- J53.744F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 26 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 84,7
Experimentelle und physikochemische Eigenschaften
DrugsDEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (S)
Physikochemische Eigenschaften
- Schmelzpunkt
- 116 °C · 116°C (estimate)
- Siedepunkt
- 80 °C10 · 80 °C10 mm Hg(lit.)
- Dichte
- 0.93 g/mL · 0.93 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.524(lit.)
- Flammpunkt
- 175 °F · 175 °F
- pka
- 9.92 · 9.92±0.10(Predicted)
- InChI
- 1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
- InChIKey
- AXORVIZLPOGIRG-UHFFFAOYSA-N
- SMILES
- CC(CN)c1ccccc1
- CAS Datenbank
- 582 · 582-22-9(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory InformationBenzeneethanamine, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2735 8/PG 3
- hs_code
- 29214900
- RTECS-Nr.
- SH9520000
- risk_code
- 34
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Skin Corr. 1B
Chemie und Industrie
Anwendungen
Verwenden2-PHENYLPROPYLAMINE was used for molecular imprinting and to study the space filling models depicting minimized structures for each enantiomer 1 .
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