N-Boc-cis-4-hydroxy-L-proline methyl ester

HCID 10752873

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Grundinformationen

CAS: 102195-79-9
Standard-SMILES: COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C
InChIKey: MZMNEDXVUJLQAF-YUMQZZPRSA-N
Summenformel: C11H19NO5
Durchschnittliche Molmasse: 245,27 g/mol
Monoisotopische Masse: 245,12632271

Namen und Bezeichner

Bevorzugter Name: N-Boc-cis-4-hydroxy-L-proline methyl ester
IUPAC: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
Englischer Name: N-Boc-cis-4-Hydroxy-L-proline methyl ester
Summenformel: C11H19NO5
Molmasse: 245.27

Namen und Synonyme

102195-79-9N-Boc-cis-4-hydroxy-L-proline methyl esterDTXSID50444435RefChem:363495DTXCID50395256627-146-3Boc-cis-Hyp-Ome(2S,4S)-1-tert-butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate1-tert-Butyl 2-Methyl (2S,4S)-4-Hydroxypyrrolidine-1,2-dicarboxylateMFCD00237541(2S,4S)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester1,2-PYRROLIDINEDICARBOXYLIC ACID, 4-HYDROXY-, 1-(1,1-DIMETHYLETHYL) 2-METHYL ESTER, (2S,4S)-

Weitere Namen anzeigen

N-Boc-cis-Hyp-Omecis-Boc-Hyp-OMeBoc-L-cis-Hyp-OMeBoc-cis-hyp-ome ,97%N-Boc-cis-4-Hydroxy-LBOC-CIS-HYDROXYPROLINE-OME

1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate227935-38-8cis-1-tert-Butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylateBoc-trans-4-Hydroxy-L-proline methyl esterBOC-CIS-L-HYP-OMEO1-TERT-BUTYL O2-METHYL (2S,4S)-4-HYDROXYPYRROLIDINE-1,2-DICARBOXYLATESCHEMBL85695orb2279158

Datenbank-Bezeichner

CAS: 102195-79-9
PubChem CID: 10752873
DTXSID: DTXSID50444435
ChEMBL: CHEMBL5305064
EC Number: 627-146-3
Nikkaji: J1.509.014F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 76,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 309

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-86 °C (lit.)
Siedepunkt: 335.2 · 335.2±42.0 °C(Predicted)
Dichte: 1.216 · 1.216±0.06 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 14.27 · 14.27±0.40(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Wasserlöslichkeit: Insoluble in water.
Major Application: peptide synthesis
InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4/h7-8,13H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKey: SVSSZFBZFUSINI-SFYZADRCSA-N
SMILES: N1(C(OC(C)(C)C)=O)C[C@@H](O)C[C@H]1C(OC)=O
CAS Datenbank: 102195 · 102195-79-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (89.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 5 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 CategoriesAcute Tox. 4 (89.1%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (89.1%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 2
hs_code: 29339900
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3