Bazedoxifene acetate

C₃₂H₃₈N₂O₅CAS 198481-33-3530.67 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Phenol Tertiary amine

Properties

Molecular formula: C₃₂H₃₈N₂O₅
Molar mass: 530.67 g/mol
Exact mass: 530.2781 Da
logP: 6.42Crippen estimate
Polar surface area: 95.2 Å²
H-bond donors / acceptors: 3 / 5
Rotatable bonds: 7

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child93.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects93.8% of notifiers

Aggregated from 32 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P273, P280, P318, P391, P405, P501

Identifiers

CAS number

198481-33-3

SMILES

CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12

InChIKey

OMZAMQFQZMUNTP-UHFFFAOYSA-N

InChI

InChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, acetate (1:1)
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-, monoacetate (salt)
TSE 424
WAY-TES 424
Viviant

Work with Bazedoxifene acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Bazedoxifene198481-32-2Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt

Similar compounds

Raloxifene hydrochloride82640-04-843 % similar Raloxifene84449-90-143 % similar 4-(2-Piperidinoethoxy)benzoic acid hydrochloride84449-80-938 % similar N-(2-(4-Chloromethylphenoxy)ethyl)hexahydro-1H-azepine hydrochloride223251-25-034 % similar Lasofoxifene tartrate190791-29-833 % similar Dyclonine536-43-632 % similar Dyclonine586-60-731 % similar 4-(2-(Piperidin-1-yl)ethoxy)benzaldehyde26815-04-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook