基本情報
- CAS
561-20-6- 標準SMILES
O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35- InChIKey
IVEMPCACOMNRGI-OFDJEBHLSA-N- 分子式
- C21H21N3O7
- 平均分子量
- 427.4 g/mol
- 単同位体質量
- 427.13795002
名称と識別子
- 優先名称
- Cacotheline
- IUPAC
- 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
- 現地名
- カコテリン一水和物
- 英語名
- CACOTHELINE
- 分子式
- C21H21N3O7
- 分子量
- 427.41
名称と別名
CacothelineUNII-BAO9DAZ037BAO9DAZ037KACOTHELINENSC 5069CACOTHELINE [MI]EINECS 209-215-62,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acidAI3-18782DTXSID008893529,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)-
名称をさらに表示
カコテリン一水和物カコテリン2,3-ジヒドロ-4-ニトロ-2,3-ジオキソ-9,10-セコストリキニジン-10-酸カコテリン MONOHYDRATE2-[(4S,12S,13R,14S,19R,21S)-9-ニトロ-7,8-ジオキソ-15-オキサ-1,11-ジアザヘキサシクロ[16.3.1.04,12.04,21.05,10.013,19]ドコサ-5,9,17-トリエン-14-イル]酢酸CACOTHELINCACOTHALIENnitrobrucineNITROBRUCIQUINONECacotheline 95% ARCacotheline MonohydrateCacotheline Monohydrate>CacothelineGr(RedoxIndicator)2,3-dihydro-4-nitro-2,3-dioxo-10-secostrychnidin-10-oicacid
NSC-506917-Norcuran-16-propanoic acid, 19,20-didehydro-beta,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (betaS,16beta)-7,9-Methano-7H-oxepino(3,4-a)pyrrolo(2,3-d)carbazole-13-acetic acid, 2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-, (4bS,7S,7aS,8aR,13S,13aR,13bS)-RefChem:122544DTXCID3010286142,3dihydro4nitro2,3dioxo9,10secostrychnidin10oic acid9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo (9CI)
物性
構造計算による物性
- XLogP
- -3.1
- 極性表面積
- 142 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 9
- 回転可能結合数
- 2
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 1,050
実験および物理化学的性質
Chemical ClassesBiological Agents -> Plant Toxins
Physical DescriptionYellow solid; [Merck Index] Yellow crystals; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 299.85 °C · >299.85°C
- 沸点
- 542.58 °C · 542.58°C (rough estimate)
- 比重(密度)
- 1.4011 · 1.4011 (rough estimate)
- 屈折率
- 1.63 · 1.6300 (estimate)
- 酸解離定数(Pka)
- 4.18 · 4.18±0.10(Predicted)
- 外見
- 個体
- 色
- 白色から黄色の結晶
- Merck
- 14 · 14,1605
- CAS データベース
- 561 · 561-20-6(CAS DataBase Reference)
- EPAの化学物質情報
- Cacotheline (561-20-6)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H300+H310+H330 (50%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P260, P261, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P308+P316, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationChemical: 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-
Hazards SummaryNitro derivative of brucine; [Merck Index] May cause irritation; [Sigma-Aldrich MSDS] See Brucine.
Hazard Classes and CategoriesAcute Tox. 2 (50%)
安全データ
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 2939.79.0000
- safety_code
- 22-24/25
- hazard_class
- 6.1(b)
- packing_group
- III
化学と産業
用途と製造
UsesUsed as an indicator; [Merck Index]
General Manufacturing Information17-Norcuran-16-propanoic acid, 19,20-didehydro-.beta.,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (.beta.S,16.beta.)-: ACTIVE
応用分野
使用Indicator.
調製方法
純化方法Cacotheline gives yellow crystals from H2O. It is then dried over H2SO4 which gives the dihydrate, and in a vacuum over H2SO4 at 105o it forms the anhydrous compound. The hydrochloride separates as the hydrate (on heating in vacuum at 80o) in orange-yellow prisms or plates, m 250o(dec) and forms a resorcinol complex which gives brown crystals from EtOH, m 325o, and a hydroquinone complex as dark red crystals from EtOH, m 319o. [Leuchs & Leuchs Chem Ber 43 1042 1910, Teuber Chem Ber 86 232, (UV: 242) 1953; complexes: Gallo Gazz Chim Ital 85 1441 1955.] It is used in the titrimetric estimation of Sn2+ ions [Szrvas & Lantos Talanta 10 477 1963]. [Beilstein 27 III/IV 8014.]
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