CAS 169750-01-0 (S)-Methyl-pyrrolidin-3-yl-carbamic acid tert-butyl ester (HCID 7171888)

基本情報

CAS: 169750-01-0
標準SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCNC1
InChIKey: XYKYUXYNQDXZTD-QMMMGPOBSA-N
分子式: C10H20N2O2
平均分子量: 200.28 g/mol
単同位体質量: 200.15247788

名称と識別子

優先名称: (S)-Methyl-pyrrolidin-3-yl-carbamic acid tert-butyl ester
IUPAC: tert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamate
現地名: 3-(N-メチル-N-tert-ブトキシカルボニルアミノ)ピロリジン
英語名: 3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine
分子式: C10H20N2O2
分子量: 200.28

名称と別名

(S)-METHYL-PYRROLIDIN-3-YL-CARBAMIC ACID TERT-BUTYL ESTERRefChem:408160840-447-6169750-01-0(S)-TERT-BUTYL METHYL(PYRROLIDIN-3-YL)CARBAMATE(S)-3-(N-Boc-N-methylamino)pyrrolidinetert-butyl N-methyl-N-[(3S)-pyrrolidin-3-yl]carbamateMFCD08703388Carbamic acid, methyl(3S)-3-pyrrolidinyl-, 1,1-dimethylethyl esterMethyl-(S)-pyrrolidin-3-yl-carbamic acid tert-butyl ester(S)-3-(N-Boc-Methylamino)pyrrolidine(S)-3-[N-(Tert-Butoxycarbonyl)-N-Methylamino]Pyrrolidine

名称をさらに表示

3-(N-メチル-N-tert-ブトキシカルボニルアミノ)ピロリジンtert-butyl N-Methyl-N-(pyrrolidin-3-yl)carbaMate(S)-3-Boc-methylamino-pyrrolidine3-(N-BOC-N-METHYLAMINO)PYRROLIDINE(S)-3-(N-BOCMETHYLAMINO)PYRROLIDINE3-(N-METHYL-N-BOC-AMINO)PYRROLIDINE-tert-Butyl methyl(pyrrolidin-3-yl)(S)-tert-butyl Methyl(pyrrolidin-2-yl)carbaMatetert-Butyl methyl[(3S)-pyrrolidin-3-yl]carbamate

TERT-BUTYL (S)-METHYL(PYRROLIDIN-3-YL)CARBAMATESCHEMBL181909DTXSID10428251XYKYUXYNQDXZTD-QMMMGPOBSA-NAKOS005259262CS-W003552AS-83491SY005546

物性

構造計算による物性

XLogP: 0.9
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 211

物理化学的性質

沸点: 268 ℃ · 268℃
比重(密度): 1.03 · 1.03
闪点: 116 ℃ · 116℃
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 9.85 · 9.85±0.10(Predicted)
InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12(4)8-5-6-11-7-8/h8,11H,5-7H2,1-4H3/t8-/m0/s1
InChIKey: XYKYUXYNQDXZTD-QMMMGPOBSA-N
SMILES: C(OC(C)(C)C)(=O)N(C)[C@H]1CCNC1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.