(S)-1-Boc-3-methylpiperazine

HCID 7023035CAS 147081-29-6

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Grundinformationen

Standard-SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N
Summenformel: C10H20N2O2
Durchschnittliche Molmasse: 200,28 g/mol
Monoisotopische Masse: 200,15247789

Namen und Bezeichner

Bevorzugter Name: (S)-1-Boc-3-methylpiperazine
IUPAC: tert-butyl (3S)-3-methylpiperazine-1-carboxylate
Englischer Name: (S)-1-Boc-3-methylpiperazine
Summenformel: C10H20N2O2
Molmasse: 200.28

Namen und Synonyme

(S)-1-Boc-3-methylpiperazineRefChem:407796628-826-2147081-29-6(S)-4-N-Boc-2-methylpiperazine(S)-4-N-Boc-2-methyl piperazinetert-butyl (3S)-3-methylpiperazine-1-carboxylate(s)-tert-butyl 3-methylpiperazine-1-carboxylate(s)-1-boc-3-methyl-piperazinetert-butyl (S)-3-methylpiperazine-1-carboxylateMFCD02683204(S)-4-Boc-2-methylpiperazine

Weitere Namen anzeigen

4-HYDROXY-7-METHOXYQUINOLINE-2-CARBOXYLIC ACID(3S)-3-MethyL4-Hydroxy-7-methoxy-2-quinolinecarboxylic acidCPD2809-SM(S)-4-N-BOC-2-METHYL

1-Piperazinecarboxylic acid, 3-methyl-, 1,1-dimethylethyl ester, (3S)-EN300-108382(S)-tert-butyl-3-methylpiperazine-1-carboxylate(s)-3-methyl-piperazine-1-carboxylic acid tert-butyl ester1,1-dimethylethyl (3S)-3-methyl-1-piperazinecarboxylatetert-Butyl (S)-3-methyl-1-piperazinecarboxylate(s)-4-n-boc-2-methyl-piperazineG2N23R6RLJ

Datenbank-Bezeichner

CAS: 147081-29-6
PubChem CID: 7023035
DTXSID: DTXSID40427474
UNII: G2N23R6RLJ
EC Number: 628-826-2
Nikkaji: J3.705.063F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 41,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-45 °C
Siedepunkt: 268.7 · 268.7±15.0 °C(Predicted)
Dichte: 0.997 · 0.997±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 8.52 · 8.52±0.40(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to yellow
InChI: InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: FMLPQHJYUZTHQS-QMMMGPOBSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN[C@@H](C)C1
CAS Datenbank: 147081 · 147081-29-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 54 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (96.3%)

Sicherheitsdaten

F: 10-34
wgk: 3
ridadr: 3259
hs_code: 29335990
risk_code: 37/38-41-34
hazard_code: Xi
safety_code: 26-39-45-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung(S)-1-Boc-3-methylpiperazine is a hydrophobic compound that is structurally modified from the tetracyclic family of drugs. It has been shown to inhibit tumor cell growth by binding to the oncogene, KRASG12C, and downregulating its expression. This compound also inhibits cancer cell growth through the inhibition of the PI3K/AKT signaling pathway. The pharmacological effects of (S)-1-Boc-3-methylpiperazine are dependent on its ability to bind with high affinity to KRASG12C and inhibit its activity.

VerwendenLaboratory chemicals, Manufacture of substances.