基本情報
- 標準SMILES
Cl.N=C(N)c1ccccc1- InChIKey
LZCZIHQBSCVGRD-UHFFFAOYSA-N- 分子式
- C7H8N2.ClH
- 平均分子量
- 156.61 g/mol
- 単同位体質量
- 156.04542597
名称と識別子
- 優先名称
- Benzamidine, hydrochloride
- IUPAC
- benzenecarboximidamide;hydrochloride
- 現地名
- ベンズアミジン塩酸塩
- 英語名
- Benzamidine hydrochloride
- 分子式
- C7H9ClN2
- 分子量
- 156.61
名称と別名
名称をさらに表示
データベース識別子
- CAS
1670-14-0- PubChem CID
- 80289
- DTXSID
DTXSID9044401- ChEMBL
CHEMBL537204- UNII
- 0G112W4L27
- EC Number
- 216-795-4
物性
構造計算による物性
- 極性表面積
- 49.9 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 103
実験および物理化学的性質
物理化学的性質
- 融点
- 86 · 86-88 °C(lit.)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 25 mg/ml; · DMF: 25mg/ml; DMSO: 25mg/ml エタノール: 10mg/ml; PBS (pH 7.2): 3mg/ml
- 外見
- 粉
- 色
- ホワイトからオフホワイト
- PH
- 4 to · 4.0 to 6.5(50g/L, 25 ℃)
- 水溶解度
- 溶ける
- BRN
- 3594959 · 3594959
- 安定性
- 2 · 購入日から2年間安定です。溶液は不安定で、毎日新たに調製する必要があります。
- InChI
- InChI=1S/C7H8N2.ClH/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H3,8,9);1H
- InChIKey
- LZCZIHQBSCVGRD-UHFFFAOYSA-N
- SMILES
- C1(C(=N)N)=CC=CC=C1.Cl
- CAS データベース
- 1670 · 1670-14-0(CAS DataBase Reference)
- EPAの化学物質情報
- Benzenecarboximidamide, monohydrochloride (1670-14-0)
化学的性質
化学的特性white to off-white powder
安全と法規制
GHS分類
GHS Classification
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)
Aggregated GHS information provided per 166 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenecarboximidamide, monohydrochloride
Status: Active Update: 24-06-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24030
Benzenecarboximidamide, monohydrochloride: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 3-21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CV6260000
- hs_code
- 29252900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
応用分野
説明Benzamidine hydrochloride is a reversible inhibitor of trypsin, trypsin-like enzymes, and serine proteases. A concentration of approximately 1 mM is used for general protease inhibition. To inhibit proteases from yeast, a range of 0.5 to 4.0 mM is used and it is for the most part interchangeable with pepstatin A.In addition to being a strong competitive inhibitor of trypsin, benzamidine HCl has been also shown to be a strong competitive inhibitor of thrombin and plasmin. It was also found to be as effective as aprotinin in the prevention of glucagon degradation in human plasma.
使用Benzamidine is a reversible inhibitor of serine proteases, including trypsin, plasmin, and thrombin (Kis = 35, 350, and 220 μM, respectively). In addition to its use as a general serine protease inhibitor, benzamidine is used, when immobilized, to purify novel proteases.
調製方法
製造方法To a stainless steel rocking autoclave equipped with a stirrer is added 103.0 gm (1.0 mole) of benzonitrile, 214.0 gm (4.0 mole) of ammonium chloride, and 306.0 gm (18.0 mole) of ammonia is introduced by means of a transfer bomb. The reaction mixture is heated at 150°C for 18 hr (pressure: 1300-6500 psig), cooled, and, with appropriate precautions for the safe control of the excess ammonia, is vented to atmospheric pressure. The reaction mixture is extracted with ether to remove approximately 5% unreacted benzonitrile, and then extracted with hot acetonitrile or ethanol to separate the amidine hydrochloride from the unreacted ammonium chloride. Concentration of the latter affords 120.5 gm (77%) of benzamidine hydrochloride, m.p. 161-163°C.
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下流製品
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