基本情報
- 標準SMILES
c1ccc(C(c2ccccc2)N2CCNCC2)cc1- InChIKey
NWVNXDKZIQLBNM-UHFFFAOYSA-N- 分子式
- C17H20N2
- 平均分子量
- 252.35 g/mol
- 単同位体質量
- 252.16264865
名称と識別子
- 優先名称
- Benzhydrylpiperazine
- IUPAC
- 1-benzhydrylpiperazine
- 現地名
- 1-ベンズヒドリルピペラジン
- 英語名
- 1-Benzhydrylpiperazine
- 分子式
- C17H20N2
- 分子量
- 252.35
名称と別名
名称をさらに表示
データベース識別子
- CAS
841-77-0- PubChem CID
- 70048
- DTXSID
DTXSID80232968- ChEMBL
CHEMBL1490469- UNII
- NU6V5ZHD9P
- EC Number
- 212-667-7
- Nikkaji
- J29.024F
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 15.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 230
実験および物理化学的性質
物理化学的性質
- 融点
- 90 · 90-93 °C
- 沸点
- 185 °C/2mmHg · 185°C/2mmHg(lit.)
- 比重(密度)
- 1.0546 · 1.0546 (rough estimate)
- 蒸気圧
- 0.001 Pa · 0.001Pa at 20℃
- 屈折率
- 1.5794 · 1.5794 (estimate)
- 闪点
- 115 °C · 115 °C
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- メタノール(わずかに)
- 酸解離定数(Pka)
- 9.05 · 9.05±0.10(Predicted)
- 外見
- 結晶性粉末
- 色
- 白色~淡黄色
- 水溶解度
- 0.45 g/L · 0.45g/L(20℃)
- BRN
- 222773 · 222773
- InChI
- 1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
- InChIKey
- NWVNXDKZIQLBNM-UHFFFAOYSA-N
- SMILES
- C1CN(CCN1)C(c2ccccc2)c3ccccc3
- LogP
- 0.6 at · 0.6 at 20℃
- CAS データベース
- 841 · 841-77-0(CAS DataBase Reference)
- NISTの化学物質情報
- Benzhydryl piperazine(841-77-0)
化学的性質
化学的特性white to light yellow crystalline powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.
Warning
H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (11.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (11.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 52 reports by companies.;There are 9 notifications provided by 51 of 52 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
法規制情報
安全データ
- F
- 34
- wgk
- 3
- rtecs
- TL6465000
- hs_code
- 29339900
- risk_code
- 22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
応用分野
用途有機合成原料。
使用1-Benzhydrylpiperazine is an intermediate used in drug synthesis
一般的な説明1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes. It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.
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