Cvt-2738

HCID 2608606

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Grundinformationen

CAS: 5294-61-1
Standard-SMILES: Cc1cccc(C)c1NC(=O)CN1CCNCC1
InChIKey: NJKRFQIWDJSYOK-UHFFFAOYSA-N
Summenformel: C14H21N3O
Durchschnittliche Molmasse: 247,34 g/mol
Monoisotopische Masse: 247,16846229

Namen und Bezeichner

Bevorzugter Name: Cvt-2738
IUPAC: N-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamide
Englischer Name: N-(2,6-Diphenylmethyl)-1-piperazine acetylamine
Summenformel: C14H21N3O
Molmasse: 247.34

Namen und Synonyme

5294-61-1N-(2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamideCVT-27381-Piperazineacetamide, N-(2,6-dimethylphenyl)-1-Piperazineaceto-2',6'-xylidideN-(2,6-dimethylphenyl)-2-piperazinylacetamideNYS3I6283HRS-94287CVT 27384-((2,6-Dimethylphenyl)aminocarbonylmethyl)piperazineEC 610-916-84-[(2,6-dimethylphenyl)aminocarbonylmethyl]piperazine

Weitere Namen anzeigen

RZ-2RS 94287UNII-NYS3I6283HRANOLAZINE MOMOAMIDERanolazine impurity G1-piperazin acetylamineCVT-2738, 10 mM in DMSORanolazine Related CoMpound C

2-(1-Piperazinyl)-N-(2,6-dimethylphenyl)acetamide (dmpipa)RefChem:580095610-916-8n-(2,6-dimethylphenyl)-1-piperazineacetamideN-(2,6-dimethylphenyl)-2-piperazin-1-ylacetamideMFCD06384973N-(2,6-Diphenylmethyl)-1-piperazine acetylamineMLS000567347

Datenbank-Bezeichner

CAS: 5294-61-1
PubChem CID: 2608606
DTXSID: DTXSID60967408
ChEMBL: CHEMBL1346682
UNII: NYS3I6283H
EC Number: 610-916-8
Nikkaji: J2.767.326K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 44,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 266

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Ranolazine

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-112°C
Siedepunkt: 411.2 · 411.2±45.0 °C(Predicted)
Dichte: 1.101 · 1.101±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0-0Pa at 20-25℃
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO, Methanol
pka: 14.62 · 14.62±0.70(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light gray
Major Application: pharmaceutical
InChI: 1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)/p+2
InChIKey: NJKRFQIWDJSYOK-UHFFFAOYSA-N
SMILES: [N+H]2(CC[N+H2]CC2)CC(=O)Nc1c(cccc1C)C
LogP: 0.74 at · 0.74 at 20℃ and pH12
CAS Datenbank: 5294 · 5294-61-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.