uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05731324
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IDENTITY
结构与身份
- 标准SMILES
- N=C(N)c1ccccc1
- InChIKey
- PXXJHWLDUBFPOL-UHFFFAOYSA-N
- 分子式
- C7H8N2
- 平均分子量
- 120.15 g/mol
- 单同位素质量
- 120.06874826
COMPUTED
结构计算性质
- XLogP
- 0.7
- 极性表面积
- 49.9 Ų
- 氢键供体
- 2
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 9
- 形式电荷
- 0
- 复杂度
- 103
PROPERTIES
实验与物化性质
Solubility
>18 [ug/mL] (The mean of the results at pH 7.4)
Ionization Efficiency
Positive
3.47
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
124.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]；125.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]
GHS
GHS分类
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (54.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (54.4%): 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, 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 90 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.
HAZARDS
危害信息
Regulatory Information
.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Benzenecarboximidamide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (100%)；Skin Irrit. 2 (54.4%)；Eye Irrit. 2 (100%)；STOT SE 3 (54.4%)
REGULATORY
法规信息
Regulatory Information
.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Benzenecarboximidamide: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
MeSH Pharmacological Classification
Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.
ALIASES
名称与别名
benzamidine618-39-3BenzenecarboximidamideKUE3ZY3J1FNSC-243704DTXSID8045012CHEBI:41033RefChem:117157DTXCID6025012210-546-3BenzimidamidePhenylamidineMFCD00042826NSC 243704Benzamidine (Protonated)CHEMBL20936Benzamidinium chlorideBENBenzenecarboxamidineCCRIS 2952
REACTIONS
参与反应
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