1-Benzylimidazole-5-carbaldehyde - CAS 85102-99-4
Catalog: |
BB037473 |
Product Name: |
1-Benzylimidazole-5-carbaldehyde |
CAS: |
85102-99-4 |
Synonyms: |
3-(phenylmethyl)-4-imidazolecarboxaldehyde; 3-benzylimidazole-4-carbaldehyde |
IUPAC Name: | 3-benzylimidazole-4-carbaldehyde |
Description: | 1-Benzylimidazole-5-carbaldehyde (CAS# 85102-99-4) is an constituent in the synthesis of Fadolmidine (F101040), a novel α2-adrenoceptor (α2-AR) agonist that exhibits antinociception properties. |
Molecular Weight: | 186.21 |
Molecular Formula: | C11H10N2O |
Canonical SMILES: | C1=CC=C(C=C1)CN2C=NC=C2C=O |
InChI: | InChI=1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2 |
InChI Key: | QONDAZCJAPQGRX-UHFFFAOYSA-N |
Boiling Point: | 383.7 °C at 760 mmHg |
Density: | 1.12 g/cm3 |
LogP: | 1.74390 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-10562891-B2 | Quinazolinones as PARP14 inhibitors | 20171221 |
US-2019194174-A1 | Quinazolinones as parp14 inhibitors | 20171221 |
US-2020247788-A1 | Quinazolinones as parp14 inhibitors | 20171221 |
US-11008308-B2 | Quinazolinones as PARP14 inhibitors | 20171221 |
CN-110643032-A | Eight-arm polyethylene glycol, preparation method, functionalized derivative and modified biologically-relevant substance | 20160421 |
PMID | Publication Date | Title | Journal |
15974576 | 20050630 | Synthesis and ocular effects of imidazole nitrolic acids | Journal of medicinal chemistry |
Complexity: | 190 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 186.079312947 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 186.079312947 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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