Benzamidine (HCID 2332)

Names & identifiers

Preferred name: Benzamidine
IUPAC: benzenecarboximidamide
English name: .beta.-allo-2-Octulopyranose, 2,7-anhydro-1,4,8-trideoxy-5-O-(phenylmethyl)-
Molecular formula: C15H20O4
Molecular weight: 264.32

Names & synonyms

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

Show more names

.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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 49.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Experimental & physicochemical properties

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

Ionization Efficiency · 6 items

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]

Physicochemical properties

Boiling point: 387.6 · 387.6±42.0 °C(Predicted)
Density: 1.2 · 1.20±0.1 g/cm3(Predicted)
pka: 14.51 · 14.51±0.70(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 2 items

.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%)

Regulatory information

Regulatory Information · 2 items

.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

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationExogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It is functionally related to a benzoic acid. It is a conjugate base of a benzamidine(1+).