CAS 77211-75-7 Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate (HCID 13016598)

基本情報

CAS: 77211-75-7
標準SMILES: O=C(OCc1ccccc1)N1CCC2(CC1)CO2
InChIKey: FDDADAAYFIUZLX-UHFFFAOYSA-N
分子式: C14H17NO3
平均分子量: 247.29 g/mol
単同位体質量: 247.1208434

名称と識別子

優先名称: Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylate
IUPAC: benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
現地名: 1-オキサ-6-アザスピロ[2.5]オクタン-6-カルボン酸ベンジル
英語名: benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
分子式: C14H17NO3
分子量: 247.29

名称と別名

Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate77211-75-7DTXSID60515281Benzyl 1-oxa-6-azaspiro(2.5)octane-6-carboxylateRefChem:328394DTXCID20466088690-871-9MFCD119766401-Oxa-6-azaspiro[2.5]octan-6-carboxylic acid benzyl esterSCHEMBL5411331-Oxa-6-azaspiro[2.5]octane-6-carboxylic acid, phenylmethyl ester6-Cbz-1-oxa-6-azaspiro[2.5]octane

名称をさらに表示

1-オキサ-6-アザスピロ[2.5]オクタン-6-カルボン酸ベンジル1-Oxa-6-azaspiro[2.5]octane, N-CBZ protected1-Oxa-6-azaspiro[2.5]octan-6-carboxylic acid benzyl ester - X12088

1-oxa-6-aza-spiro[2.5]octane-6-carboxylic acid benzyl esterBenzyl1-oxa-6-azaspiro[2.5]octane-6-carboxylatebenzyl 1-oxa-6-aza-spiro[2.5]octane-6-carboxylateFDDADAAYFIUZLX-UHFFFAOYSA-NCDA21175AKOS015910137Benzyl1-oxa-6-azaspiro[2.5]octane-CS-W000441

データベース識別子

CAS: 77211-75-7
PubChem CID: 13016598
DTXSID: DTXSID60515281
EC Number: 690-871-9

物性

構造計算による物性

XLogP: 1.6
極性表面積: 42.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 304

物理化学的性質

沸点: 389.4 · 389.4±42.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): -0.87 · -0.87±0.20(Predicted)
InChI: 1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2
InChIKey: FDDADAAYFIUZLX-UHFFFAOYSA-N
SMILES: O=C(OCC1=CC=CC=C1)N(CC2)CCC32CO3

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (33.3%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

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