Fadrozole Hydrochloride Hemihydrate
Basic information
- CAS
176702-70-8- Standard SMILES
Cl.Cl.N#Cc1ccc(C2CCCc3cncn32)cc1.N#Cc1ccc(C2CCCc3cncn32)cc1.O- InChIKey
RBNOZCGLHXZRLF-UHFFFAOYSA-N- Molecular formula
- C28H30Cl2N6O
- Average molar mass
- 537.5 g/mol
- Monoisotopic mass
- 536.185815
Names & identifiers
- Preferred name
- Fadrozole Hydrochloride Hemihydrate
- IUPAC
- bis(4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile);hydrate;dihydrochloride
- English name
- CGS16949A
- Molecular formula
- C28H30Cl2N6O
- Molecular weight
- 0
Names & synonyms
Fadrozole hydrochloride hemihydrate176702-70-8UNII-O5207G4XQ9O5207G4XQ9Fadrozole hydrochloride hydrateFadrozole hydrochloride hydrate (JAN)FADROZOLE HYDROCHLORIDE HYDRATE [JAN]BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, HYDROCHLORIDE, HYDRATE (2:2:1)BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, MONOHYDROCHLORIDE, HYDRATE (2:1)4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile monohydrochloride hemihydrate4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile monohydrochloride hemihydrateRefChem:139873
Show more names
Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, hydrochloride, hydrate (2:2:1)
102676-31-3, anhydride(+-)-4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-.ALPHA.)PYRIDIN-5-YL) BENZONITRILE MONOHYDROCHLORIDE HEMIHYDRATE(+-)-4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-ALPHA)PYRIDIN-5-YL) BENZONITRILE MONOHYDROCHLORIDE HEMIHYDRATE878-646-5Fadrozole HCl hydrate4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile hydrochloride hemihydrate4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrate;dihydrochloride176702-70-8 (HCl hydrate)
Database identifiers
- CAS
176702-70-8- PubChem CID
- 11954367
- UNII
- O5207G4XQ9
- EC Number
- 878-646-5
Properties
Computed structural properties
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 311
Physicochemical properties
- FDA UNII
- 5207 G4XQ9 · O5207G4XQ9
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H311-H331-H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, 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. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H315-H319-H311-H331-H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesFadrozole hydrochloride hemihydrate is an orally active, potent, selective and nonsteroidal aromatase inhibitor, with an IC50 of 6.4 nM. Fadrozole hydrochloride hemihydrate inhibits the production of estrogen and progesterone, with IC50 values of 0.03 and 120 μM. Fadrozole hydrochloride hemihydrate shows prevention of spontaneous tumours. Fadrozole hydrochloride hemihydrate can be used for the research of estrogen-dependent disease and cancer[1][2][3].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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