Benzamidine (HCID 2332)

名称と識別子

優先名称: Benzamidine
IUPAC: benzenecarboximidamide
英語名: .beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-
分子式: C15H20O4
分子量: 264.32

名称と別名

benzamidine618-39-3BenzenecarboximidamideKUE3ZY3J1FNSC-243704DTXSID8045012CHEBI:41033RefChem:117157DTXCID6025012210-546-3BenzimidamidePhenylamidine

名称をさらに表示

.beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-β-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)- (9CI)

MFCD00042826NSC 243704Benzamidine (Protonated)CHEMBL20936Benzamidinium chlorideBENBenzenecarboxamidineCCRIS 2952

データベース識別子

CAS: 123920-06-9、1670-14-0、618-39-3
PubChem CID: 2332
DTXSID: DTXSID8045012
ChEMBL: CHEMBL20936
ChEBI: CHEBI:41033
UNII: KUE3ZY3J1F
EC Number: 210-546-3
Nikkaji: J95.743G

物性

構造計算による物性

XLogP: 0.7
極性表面積: 49.9 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 103

実験および物理化学的性質

Solubility>18 [ug/mL] (The mean of the results at pH 7.4)

Ionization Efficiency · 6 件

Positive

3.47

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section124.7 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]；125.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9044401]

物理化学的性質

沸点: 387.6 · 387.6±42.0 °C(Predicted)
比重(密度): 1.2 · 1.20±0.1 g/cm3(Predicted)
酸解離定数(Pka): 14.51 · 14.51±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

.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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (54.4%)；Eye Irrit. 2 (100%)；STOT SE 3 (54.4%)

法規制情報

Regulatory Information · 2 件

.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