Basic information
- CAS
36556-75-9- Standard SMILES
Cc1ccc(OCC(O)CNC(C)(C)C)c2oc(=O)ccc12.Cl- InChIKey
OQVOZUWFVLLPRL-UHFFFAOYSA-N- Molecular formula
- C17H24ClNO4
- Average molar mass
- 341.8 g/mol
- Monoisotopic mass
- 341.1393859
Overview
Bucumolol hydrochloride is a member of coumarins.
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-2-one, 8-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-5-methyl-, hydrochloride (1:1)
- IUPAC
- 8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one;hydrochloride
- English name
- bucumolol hydrochloride
- Molecular formula
- C17H23NO4.ClH
- Molecular weight
- 341.833
Names & synonyms
Bucumolol hydrochloride36556-75-9U2Z7867QU7RefChem:9104012H-1-Benzopyran-2-one, 8-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-5-methyl-, hydrochloride (1:1)8-((2RS)-3-((1,1-Dimethylethyl)amino)-2-hydroxypropyloxy)-5-methylchromen-2-one monohydrochlorideBucumarolBucumarol (HCl)Bucumarol (hydrochloride)Bucumolol (hydrochloride)Bucumolol hydrochloride [JAN]2H-1-Benzopyran-2-one, 8-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-5-methyl-, hydrochloride, (+-)-
Show more names
Bucumaloldl-Bucumolol hydrochloride8-(2-Hydroxy-3-tert-butylaminopropoxy)-5-methylcoumarin hydrochlorideDL-5-Methyl-8-(2-hydroxy-3-tert-butylaminopropoxy)coumarin hydrochloride(+-)-5-Methyl-8-(2-hydroxy-3-tert-butylaminopropoxy)coumarin hydrochloride
8-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methylchromen-2-one;hydrochlorideCS 359UNII-U2Z7867QU75-Methyl-8-(2-hydroxy-3-t-butylaminopropoxy)coumarin hydrochloride, dl-8-(3-tert-Butylamino-2-hydroxy)propoxy-5-methylcoumarin hydrochlorideSCHEMBL348481orb1698018Bucumolol hydrochloride (JP17)
Properties
Computed structural properties
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 415
Physicochemical properties
- Melting point
- 226 · 226-228° (dec)
- FDA UNII
- 2 Z7867QU7 · U2Z7867QU7
- Toxicity
- 50 in · LD50 in male, female mice (mg/kg): 676, 692 orally; 33.1, 31.6 i.v. (Oshima)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in male, female mice (mg/kg): 676, 692 orally; 33.1, 31.6 i.v. (Oshima)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [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]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Bucumolol hydrochloride is a member of coumarins.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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