CAS 1211586-09-2 tert-Butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate (HCID 46930560)

基本情報

CAS: 1211586-09-2
標準SMILES: CC(C)(C)OC(=O)N1CC2(CC(N)C2)C1
InChIKey: WJDUCDSPGKNBBW-UHFFFAOYSA-N
分子式: C11H20N2O2
平均分子量: 212.29 g/mol
単同位体質量: 212.15247788

名称と識別子

優先名称: tert-Butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate
IUPAC: tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate
現地名: 6-アミノ-2-アザスピロ[3.3]ヘプタン-2-カルボン酸TERT-ブチルエステル
英語名: 6-Amino-2-aza-spiro[3.3]heptane-2-carboxylic acid tert-butyl ester
分子式: C11H20N2O2
分子量: 212.29

名称と別名

1211586-09-2tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylateDTXSID80677370tert-Butyl 6-amino-2-azaspiro(3.3)heptane-2-carboxylateRefChem:383691DTXCID70628119806-623-12-Boc-6-Amino-2-aza-spiro[3.3]heptane6-AMINO-2-AZA-SPIRO[3.3]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER6-Amino-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl esterMFCD15071432DS-2340

名称をさらに表示

6-アミノ-2-アザスピロ[3.3]ヘプタン-2-カルボン酸TERT-ブチルエステル6-amino-2-aza-spiro[3.3]h...6-Amino-2-azaspiro[3.3]heptane, N2-BOC protectedtert-butyl 2-aMino-6-azaspiro[3.3]heptane-6-carboxylate1,1-Dimethylethyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate6-amino-2-aza-spiro[3.3]heptane-2-carboxylic acid tert-butyl...6-Amino-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester - [A6046]2-?Azaspiro[3.3]?heptane-?2-?carboxylic acid, 6-?amino-?, 1,?1-?dimethylethyl ester

AS-813/435016666-Amino-2-azaspiro[3.3]heptane-2-carboxylic acid 1,1-dimethylethyl esterBCP148666-Amino-2-aza-spiro[3.3]heptane-2-carboxylicacidtert-butylesterorb3031662SCHEMBL9993623WJDUCDSPGKNBBW-UHFFFAOYSA-NCS-B1364

物性

構造計算による物性

XLogP: 0.6
極性表面積: 55.6 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: 2
重原子数: 15
形式電荷: 0
複雑度: 269

物理化学的性質

融点: 115 ℃ · 115℃
沸点: 300.7 · 300.7±42.0 °C(Predicted)
比重(密度): 1.12 · 1.12
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 10.26 · 10.26±0.20(Predicted)
外見: solid
色: Light yellow
InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11/h8H,4-7,12H2,1-3H3
InChIKey: WJDUCDSPGKNBBW-UHFFFAOYSA-N
SMILES: C1C2(CC(N)C2)CN1C(OC(C)(C)C)=O

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, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.