1-(TERT-ブチルトキシカルボニル)-3-メチルピペリジン-4-カルボン酸

N-Boc-3-methyl-4-piperidinecarboxylic acid

HCID 4248616CAS 512822-50-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1CN(C(=O)OC(C)(C)C)CCC1C(=O)O
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
分子式: C12H21NO4
平均分子量: 243.3 g/mol

名称と識別子

優先名称: N-Boc-3-methyl-4-piperidinecarboxylic acid
IUPAC: 3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
現地名: 1-(TERT-ブチルトキシカルボニル)-3-メチルピペリジン-4-カルボン酸
英語名: N-Boc-3-methyl-4-piperidinecarboxylic acid
分子式: C12H21NO4
分子量: 243.3

名称と別名

512822-50-3N-Boc-3-methyl-4-piperidinecarboxylic acidRefChem:829317805-004-31-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1-N-Boc-3-methyl-piperidine-4-carboxylic acidMFCD034261473-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic Acid1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid1-Boc-3-methylpiperidine-4-carboxylic AcidCIS-1-N-BOC-3-METHYL-ISONIPECOTICACIDtrans-1-N-Boc-3-methyl-piperidine-4-carboxylic acid

名称をさらに表示

1-(TERT-ブチルトキシカルボニル)-3-メチルピペリジン-4-カルボン酸N-BOC-3-メチル-4-ピペリジンカルボン酸CAS:512822-50-31-[(tert-Butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid - [B94703]

trans-1-(tert-butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid1,4-Piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) esterSCHEMBL408313(3R,4R)-rel-1-(tert-Butoxycarbonyl)-3-methylpiperidine-4-carboxylic acidZFQQTPBWJCJGSV-UHFFFAOYSA-N1-tert-butoxycarbonyl-3-methyl-piperidine-4-carboxylic acidMVA822503-Methyl-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-4-piperidinecarbo xylic acid

データベース識別子

CAS: 512822-50-3
PubChem CID: 4248616
EC Number: 805-004-3

物性

構造計算による物性

XLogP: 1.6
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 308

物理化学的性質

沸点: 359.5 · 359.5±35.0 °C(Predicted)
比重(密度): 1.121 · 1.121±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 4.57 · 4.57±0.40(Predicted)
InChI: InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKey: ZFQQTPBWJCJGSV-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C(O)=O)C(C)C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, 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.

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

応用分野 · 1 件

使用N-Boc-3-methyl-4-piperidinecarboxylic Acid is a boc protected 3-methyl-4-piperidinecarboxylic Acid which is used in the preparation of indazole and pyrrolopyridine derivatives. These derivatives are useful in the treatment of Alzheimer-type dementia as 5-HT4 receptor agonists.