Basic information
- CAS
256461-28-6- Standard SMILES
NC(=O)c1cn([C@@H](CO)CCc2ccccc2)cn1- InChIKey
ZUYUIKKHHBEVHL-GFCCVEGCSA-N- Molecular formula
- C14H17N3O2
- Average molar mass
- 259.3 g/mol
- Monoisotopic mass
- 259.13207679
Names & identifiers
- Preferred name
- FR221647
- IUPAC
- 1-[(2R)-1-hydroxy-4-phenylbutan-2-yl]imidazole-4-carboxamide
- English name
- FR-221647
- Molecular formula
- C14H17N3O2
- Molecular weight
- 259.3
Names & synonyms
FR2216471-[(2R)-1-hydroxy-4-phenylbutan-2-yl]-1H-imidazole-4-carboxamide1-((2R)-1-hydroxy-4-phenylbutan-2-yl)-1H-imidazole-4-carboxamideRefChem:141472256461-28-61-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE1-[(1R)-1-(hydroxymethyl)-3-phenylpropyl]-1H-imidazole-4-carboxamide1ndwCHEMBL329433DB02096DA-53404NS00070143
Show more names
FR-221647FR 221647,FR2216471H-Imidazole-4-carboxamide, 1-[1-(hydroxymethyl)-3-phenylpropyl]-
Q27093168
Database identifiers
- CAS
256461-28-6- PubChem CID
- 447340
- ChEMBL
CHEMBL329433- EC Number
- 961-505-8
- Nikkaji
- J2.424.182C
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 292
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 584.9 · 584.9±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 14.51 · 14.51±0.10(Predicted)
- FDA UNII
- 4 Z97161Z8Y · 4Z97161Z8Y
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
UsesFR221647 is an orally active non-nucleoside inhibitor of adenosine deaminase. FR221647 is not cytotoxic at a concentration of 100 μM[1].
Suppliers4 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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