CAS 10314-99-5 Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate (HCID 2776270)

基本情報

CAS: 10314-99-5
標準SMILES: O=C(Cl)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: KUBUQFFBRSHOMJ-UHFFFAOYSA-N
分子式: C14H16ClNO3
平均分子量: 281.73 g/mol
単同位体質量: 281.08187105

名称と識別子

優先名称: Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate
IUPAC: benzyl 4-carbonochloridoylpiperidine-1-carboxylate
現地名: 1-ベンジルオキシカルボニルピペリジン-3-カルボニルクロリド
英語名: Benzyl 4-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
分子式: C14H16ClNO3
分子量: 281.73

名称と別名

10314-99-5Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylateBenzyl 4-(chlorocarbonyl)tetrahydro-1(2H)-pyridinecarboxylateMFCD02677707benzyl 4-chlorocarbonylpiperidine-1-carboxylatebenzyl 4-carbonochloridoylpiperidine-1-carboxylate4-chlorocarbonyl-piperidine-1-carboxylic acid benzyl esterN-Cbz-piperidine-4-carbonyl Chloride1-CBZ-4-CHLOROCARBONYLPIPERIDINEPiperidine-4-carbonyl chloride, N-CBZ protectedBenzyl 4-(Carbonochloridoyl)Piperidine-1-CarboxylateSCHEMBL188053

名称をさらに表示

1-ベンジルオキシカルボニルピペリジン-3-カルボニルクロリドBUTTPARK 75\50-50BUTTPARK 43\57-10Benzyl 4-(chlorocarbonyl)piperidin-1-carboxylateBENZYL 3-(CHLOROCARBONYL)PIPERIDINE-1-CARBOXYLATE1-BENZYLOXYCARBONYLPIPERIDINE-3-CARBONYL CHLORIDE

DTXSID00379940KUBUQFFBRSHOMJ-UHFFFAOYSA-N1-Piperidinecarboxylic acid, 4-(chlorocarbonyl)-, phenylmethyl esterAB6166SBB067600AKOS015848522N-Benzyloxycarbonylisonipecotyl chlorideCS-10850

物性

構造計算による物性

XLogP: 2.6
極性表面積: 46.6 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: 4
重原子数: 19
形式電荷: 0
複雑度: 321

物理化学的性質

沸点: 396.6 · 396.6±42.0 °C(Predicted)
比重(密度): 1.269 · 1.269±0.06 g/cm3(Predicted)
酸解離定数(Pka): -2.51 · -2.51±0.40(Predicted)
外見: liquid
色: Dark yellow
InChI: InChI=1S/C14H16ClNO3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKey: KUBUQFFBRSHOMJ-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(C(Cl)=O)CC1
CAS データベース: 10314 · 10314-99-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.