chempirical

Alvocidib

C21H20ClNO5CAS 146426-40-6401.84 g/mol

Open in Covalent MOL file
NHOOHOClOOH
AlcoholAryl halidePhenolTertiary amine

Properties

Molecular formula
C21H20ClNO5
Molar mass
401.84 g/mol
Exact mass
401.1030 Da
Melting point
52.5 °C
logP
3.30Crippen estimate
Polar surface area
94.1 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
2
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
146426-40-6
SMILES
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey
BIIVYFLTOXDAOV-YVEFUNNKSA-N
InChI
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1

Weigh it out

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

Names and synonyms

10 names
  • 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-
  • 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, cis-(-)-
  • 2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one
  • L 86-8275
  • Flavopiridol
  • HMR 1275
  • (-)-2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-1-benzopyran-4-one
  • HL 275
  • L 868275
  • DSP 2033

Work with Alvocidib

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.

HL 275 hydrochloride131740-09-5Salt

Similar compounds

Wogonin632-85-936 % similar Vitexin3681-93-436 % similar Orientin28608-75-535 % similar Techtochrysin520-28-532 % similar (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol178468-00-332 % similar 2-(3,4-Dihydroxyphenyl)-8-(2-O-beta-L-galactopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-4H-1-benzopyran-4-one861691-37-432 % similar Vitexin 2''-O-rhamnoside64820-99-132 % similar Sciadopitysin521-34-631 % similar

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

Same formula

Asenapine maleate85650-56-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia