Benzamidine - CAS 618-39-3
Catalog: |
BB031284 |
Product Name: |
Benzamidine |
CAS: |
618-39-3 |
Synonyms: |
benzenecarboximidamide |
IUPAC Name: | benzenecarboximidamide |
Description: | Benzamidine (CAS# 618-39-3) is used in preparation of Ethyl-aminochromeno-pyrimidineyl Acetates for use as fluorescent dyes and probes. |
Molecular Weight: | 120.15 |
Molecular Formula: | C7H8N2 |
Canonical SMILES: | C1=CC=C(C=C1)C(=N)N |
InChI: | InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) |
InChI Key: | PXXJHWLDUBFPOL-UHFFFAOYSA-N |
Boiling Point: | 208.5 °C at 760 mmHg |
Density: | 1.09 g/cm3 |
MDL: | MFCD00042826 |
LogP: | 1.77070 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
31498617 | 20190926 | Discovery of Benzamidine- and 1-Aminoisoquinoline-Based Human MAS-Related G-Protein-Coupled Receptor X1 (MRGPRX1) Agonists | Journal of medicinal chemistry |
22819993 | 20121201 | Biochemical characterization and comparative analysis of two distinct serine proteases from Bothrops pirajai snake venom | Biochimie |
23026080 | 20121101 | Active site mapping of trypsin, thrombin and matriptase-2 by sulfamoyl benzamidines | Bioorganic & medicinal chemistry |
23124460 | 20121101 | Supramolecular association in proton-transfer adducts containing benzamidinium cations. II. Concomitant polymorphs of the molecular salt of 2,6-dimethoxybenzoic acid with benzamidine | Acta crystallographica. Section C, Crystal structure communications |
22869298 | 20121001 | Quantifying protein-ligand binding constants using electrospray ionization mass spectrometry: a systematic binding affinity study of a series of hydrophobically modified trypsin inhibitors | Journal of the American Society for Mass Spectrometry |
Complexity: | 104 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 120.068748264 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 120.068748264 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 49.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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