2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester

HCID 177728

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基本情報

CAS: 16253-64-8
標準SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
分子式: C13H14N2O2
平均分子量: 230.26 g/mol
単同位体質量: 230.10552769

名称と識別子

優先名称: 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester
IUPAC: methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
英語名: 2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER
分子式: C13H14N2O2
分子量: 230.26

名称と別名

2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl esterRefChem:441712801-613-316253-64-8methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate2,3,4,9-Tetrahydro-1H-b-carboline-3-carboxylic acid methyl esterMethyl 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylateMFCD00642923METHYL 1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE(+/-)-Methyl 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylateMethyl2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylateChemDiv1_000390

名称をさらに表示

SMR000019205STOCK1N-27701.beta.-Carbocin-3-carboxylic acid, methyl(ester)(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHmethyl 2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylate

MLS000084859CHEMBL358326SCHEMBL1491317SCHEMBL19161142SCHEMBL30148072HMS588B16(S)-2,3,4,9-Tetrahydro-1H-pyridol[3,4-b]-3-indolecarboxylic acid methyl esterDTXSID901357233

データベース識別子

CAS: 16253-64-8
PubChem CID: 177728
DTXSID: DTXSID901357233
ChEMBL: CHEMBL358326
EC Number: 801-613-3

物性

構造計算による物性

XLogP: 1.4
極性表面積: 54.1 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 308

物理化学的性質

融点: 190 · 190-192 °C (decomp)
沸点: 401.9 · 401.9±45.0 °C(Predicted)
比重(密度): 1.262 · 1.262±0.06 g/cm3(Predicted)
酸解離定数(Pka): 17.21 · 17.21±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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)

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 H302

化学と産業

応用分野 · 1 件

使用(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, is an intermediate used for the synthesis of various pharmacutical and biologically active compounds. It is used for the synthesis of the marine indole alkaloid Eudistomin U. It is also an intermediate for the synthesis of Biriperone (B399750).