chempirical

Buspirone

C21H31N5O2CAS 36505-84-7385.51 g/mol

Open in Covalent MOL file
OONNNNN
AmideLactamTertiary amine

Properties

Molecular formula
C21H31N5O2
Molar mass
385.51 g/mol
Exact mass
385.2478 Da
Melting point
105–107 °C
pKa
7.6
logP
2.09Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
36505-84-7
SMILES
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey
QWCRAEMEVRGPNT-UHFFFAOYSA-N
InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2

Weigh it out

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

Names and synonyms

4 names
  • 8-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9-dione
  • 8-Azaspiro[4.5]decane-7,9-dione, 8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-
  • Buspin
  • Spitomin

Work with Buspirone

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.

Buspirone hydrochloride33386-08-2Salt

Similar compounds

Tandospirone87760-53-053 % similar 1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid303144-44-737 % similar Pyrimidinylpiperazine20980-22-735 % similar Piribedil3605-01-433 % similar 2-(1-Piperazinyl)pyrimidine dihydrochloride94021-22-433 % similar Azaperone1649-18-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook