N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯 | 893423-62-6
中文名称:
N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯
英文名称:
tert-butyl N-(2-chloro-3-formyl-4-pyridyl)carbamate
CAS No.:
893423-62-6
分子式:
C1 1 H1 3 ClN2 O3
分子量:
256.685521841049
名称和标识符
MDL
MFCD16659013
InChIKey
YNHFPXDHWTUUCL-UHFFFAOYSA-N
Inchi
1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-8-4-5-13-9(12)7(8)6-15/h4-6H,1-3H3,(H,13,14,16)
SMILES
O=CC1C(NC(OC(C)(C)C)=O)=CC=NC=1Cl
别名信息
- 中文别名 -
2-氯-4-(Boc-氨基)-3-吡啶甲醛
2-氯-3-醛基-4-N-BOC吡啶
N-(2-氯-3-甲酰基-4-吡啶)氨基甲酸1,1-二甲基乙酯
N-(2-氯-3-甲酰基-4-吡啶基)氨基甲酸叔丁酯
- 英文别名 -
tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate
2-Fluoro-4,6-diMethoxy-benzaldehyde
4-(Boc-amino)-2-chloro-3-pyridinecarbaldehyde
Carbamic acid, (2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethylethyl ester
N-(2-chloro-3-formyl-4-pyridinyl)Carbamic acid 1,1-dimethylethyl ester
N-[2-Chloro-3-formyl-4-pyridinyl]carbamic acid tert-butyl ester
tert-Butyl 2-chloro-3-formylpyridin-4-ylcarbamate
tert-butyl N-(2-chloro-3-formylpyridin-4-yl)carbamate
N-Boc-protected 2-chloro-4-amino-nicotinaldehyde
N-Boc-4-Amino-2-chloro-3-formylpyridine
YNHFPXDHWTUUCL-UHFFFAOYSA-N
BCP14614
Z
(2-Chloro-3-formyl-pyridin-4-yl)-carbamic acid tert-butyl ester
Carbamic acid, (2-chloro-3-formyl-4-pyridinyl)-, 1,1-dimethylethyl ester (9CI)
tert-butyl N-(2-chloro-3-formyl-4-pyridyl)carbamate
物化性质
实验特性
LogP
2.96750
PSA
68.29000
沸点
332℃
闪点
155℃
密度
1.314
计算特性
精确分子量
256.06100
氢键供体数量
1
氢键受体数量
4
可旋转化学键数量
4
重原子数量
17
复杂度
291
拓扑分子极性表面积
68.3
海关数据
海关编码
2933399090
海关数据
中国海关编码:
2933399090
概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
合成路线
合成路线:1 步
1.1
Reagents:
Triethylamine
Catalysts:
4-(Dimethylamino)pyridine
Solvents:
Dichloromethane
1.2
Reagents:
tert-Butyllithium
Solvents:
Tetrahydrofuran
;
-78 °C
1.3
-
参考文献:
Discovery of potent and cell-active allosteric dual Akt 1 and 2 inhibitors
Siu, Tony;
Liang, Jun;
Arruda, Jeannie;
Li, Yiwei;
Jones, Raymond E.; et al ,
Bioorganic & Medicinal Chemistry Letters ,
2008 ,
18(14) ,
4186-4190
合成路线:1 步
1.1
Reagents:
tert-Butyllithium
Solvents:
Pentane
,
Tetrahydrofuran
;
-78 °C; 2 h, -78 °C
1.2
12 h, -78 °C → rt
1.3
Reagents:
Hydrochloric acid
Solvents:
Water
参考文献:
Discovery of Inter-Domain Stabilizers-A Novel Assay System for Allosteric Akt Inhibitors
Fang, Zhizhou;
Simard, Jeffrey R.;
Plenker, Dennis;
Nguyen, Hoang D.;
Phan, Trang; et al ,
ACS Chemical Biology ,
2015 ,
10(1) ,
279-288
合成路线:1 步
1.1
Reagents:
tert-Butyllithium
Solvents:
Pentane
,
Tetrahydrofuran
;
-70 °C; 2 h, -70 °C
1.2
3 h, -70 °C → rt
1.3
Reagents:
Hydrochloric acid
Solvents:
Water
参考文献:
Allosteric inhibitors of Akt1 and Akt2: A naphthyridinone with efficacy in an A2780 tumor xenograft model
Bilodeau, Mark T.;
Balitza, Adrienne E.;
Hoffman, Jacob M.;
Manley, Peter J.;
Barnett, Stanley F.; et al ,
Bioorganic & Medicinal Chemistry Letters ,
2008 ,
18(11) ,
3178-3182