chempirical

Halofuginone lactate

C19H23BrClN3O6CAS 82186-71-8504.76 g/mol

Open in Covalent MOL file
OOHHONHONNOClBrHO
AlcoholAryl halideCarboxylic acidKetoneSecondary amine

Properties

Molecular formula
C19H23BrClN3O6
Molar mass
504.76 g/mol
Exact mass
503.0459 Da
logP
1.34Crippen estimate
Polar surface area
141.8 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
5
Stereocentres
S, Rin 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
82186-71-8
SMILES
CC(C(=O)O)O.C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
InChIKey
GATQERNJKZPJNX-LIOBNPLQSA-N
InChI
InChI=1S/C16H17BrClN3O3.C3H6O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-2(4)3(5)6/h5-6,8,14-15,19,23H,1-4,7H2;2,4H,1H3,(H,5,6)/t14-,15+;/m1./s1

Weigh it out

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

Work with Halofuginone lactate

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.

Lactic acid50-21-5Free acid Polylactic acid26100-51-6Free acid Lactic acid598-82-3Free acid L-Lactic acid79-33-4Free acid, defined stereoisomer D-Lactic acid10326-41-7Free acid, defined stereoisomer Poly[(+)-lactic acid]106989-11-1Free acid, defined stereoisomer Halofuginone55837-20-2Free base, enantiomer Sodium lactate72-17-3Salt Aluminium lactate18917-91-4Salt Calcium lactate814-80-2Salt Silver lactate128-00-7Salt Ammonium lactate515-98-0Salt

Similar compounds

Febrifugine24159-07-759 % similar 5-Bromo-6-chloro-3-indolyl-D-glucuronide cyclohexylammonium salt144110-43-030 % similar

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

Elsewhere

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