2-Methyl-1,2,3,4-tetrahydro-beta-carboline

HCID 121896

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基本情報

CAS: 13100-00-0
標準SMILES: CN1CCc2c([nH]c3ccccc23)C1
InChIKey: JOFKCNJIUXPJAC-UHFFFAOYSA-N
分子式: C12H14N2
平均分子量: 186.25 g/mol
単同位体質量: 186.11569846

名称と識別子

優先名称: 2-Methyl-1,2,3,4-tetrahydro-beta-carboline
IUPAC: 2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
英語名: 2-methyltryptoline
分子式: C12H14N2
分子量: 186.25

名称と別名

2-methyltryptoline13100-00-02-Methyl-1,2,3,4-tetrahydro-beta-carboline2-Methyltetrahydro-beta-carbolineDTXSID401568382-Methyl-9H-1,2,3,4-tetrahydropyrido(3,4-b) indoleRefChem:476304DTXCID70793292-Methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole2-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-2-methyl-

名称をさらに表示

2-methyl-1,2,3,4-Tetrahydro-β-carboline2-Methyl-tetrahydro-β-carbolineN-METHYL-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE

CHEMBL696181,2,3,4-Tetrahydro-2-methyl-b-carboline2-Methyl-2,3,4,9-tetrahydro-1H-b-carbolineNSC6834352-Methyl-2,3,4,9-tetrahydro-1H-beta-carbolinen-methyltetrahydro-beta-carbolineOprea1_539196MLS001049128

データベース識別子

CAS: 13100-00-0
PubChem CID: 121896
DTXSID: DTXSID40156838
ChEMBL: CHEMBL69618
ChEBI: CHEBI:185749
EC Number: 112-677-0
Nikkaji: J92.834H

物性

構造計算による物性

XLogP: 2
極性表面積: 19 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 216

実験および物理化学的性質

Melting Point216 - 218 °C

Physical DescriptionSolid

Kovats Retention Index1944.3

物理化学的性質

融点: 216 · 216-217 °C
沸点: 326.4 · 326.4±32.0 °C(Predicted)
比重(密度): 1.165 · 1.165±0.06 g/cm3(Predicted)
溶解性: 2 mg/ml; · DMF: 2 mg/ml; DMSO: 1 mg/ml; Ethanol: 1 mg/ml; PBS (pH 7.2): insol
外見: A crystalline solid
酸解離定数(Pka): 17.28 · 17.28±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.