CAS
90055-45-4 Purity
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90055-45-4 Purity
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Benzoic acid,2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-5-[(2-thienylcarbonyl)amino]-,ethyl ester
CAS
90055-97-3
Catalog Number
ACM90055973
Category
Other Products
Molecular Weight
420.522 g/mol
Molecular Formula
C21H28N2O5S
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Specification
Synonyms
Tienoxololum; Tienoxolol; Tienoxololum [Latin]; ethyl 2-<3-<(1,1-dimethylethyl)amino>-2-hydroxypropoxy>-5-<(2-thienylcarbonyl)amino>benzoate; (+-)-Ethyl 2-(3-(tert-butylamino)-2-hydroxypropoxy)-5-(2-thiophenecarboxamido)benzoate;
IUPAC Name
ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-(thiophene-2-carbonylamino)benzoate
Canonical SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC=CS2)OCC(CNC(C)(C)C)O
InChI Key
PHMRLCQEIQGCHH-UHFFFAOYSA-N
Boiling Point
524.4ºC at 760mmHg
Flash Point
270.9ºC
Density
1.229g/cm³
Exact Mass
420.17200
H-Bond Acceptor
6
H-Bond Donor
3
What is the molecular formula of the compound with PubChem CID 65678?
The molecular formula is C21H28N2O5S.
What are some synonyms for the compound?
Some synonyms include Tienoxolol and 90055-97-3.
When was the compound created and last modified in the PubChem database?
It was created on 2005-08-08 and last modified on 2023-12-30.
What is the IUPAC name of the compound?
The IUPAC name is ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]-5-(thiophene-2-carbonylamino)benzoate.
What is the InChIKey of the compound?
The InChIKey is PHMRLCQEIQGCHH-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight is 420.5 g/mol.
How many hydrogen bond donor counts does the compound have?
The compound has 3 hydrogen bond donor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 125 Ų.
How many rotatable bond counts does the compound have?
The compound has 11 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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CAS
90055-48-4 Purity
>99 %
90055-48-4 Purity
>99 %
