chempirical

Varenicline tartrate

C17H19N3O6CAS 375815-87-5361.35 g/mol

Open in Covalent MOL file
OHOOHOHOOHNNNH
AlcoholCarboxylic acidSecondary amine

Properties

Molecular formula
C17H19N3O6
Molar mass
361.35 g/mol
Exact mass
361.1274 Da
logP
-0.32Crippen estimate
Polar surface area
152.9 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
3
Stereocentres
R, 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
375815-87-5
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)C1CNCC3C1
InChIKey
TWYFGYXQSYOKLK-LREBCSMRSA-N
InChI
InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Weigh it out

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

Names and synonyms

2 names
  • 6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine, 7,8,9,10-tetrahydro-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
  • CP 526555-18

Work with Varenicline tartrate

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.

Tartaric acid87-69-4Free acid D-Tartaric acid147-71-7Free acid, enantiomer DL-Tartaric acid133-37-9Free acid, enantiomer 2,3-Dihydroxybutanedioic acid526-83-0Free acid, stereo not defined Varenicline249296-44-4Free base Potassium bitartrate868-14-4Salt Sodium tartrate868-18-8Salt Potassium sodium tartrate304-59-6Salt Potassium tartrate921-53-9Salt N,N-Dimethylethanolamine bitartrate5988-51-2Salt (-)-Epinephrine (+)-bitartrate51-42-3Salt Choline bitartrate87-67-2Salt

Similar compounds

2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone230615-70-043 % similar 3-Azetidinecarboxylic acid36476-78-534 % similar (2R,3R)-Tartranilic acid3019-58-734 % similar Mucic acid526-99-833 % similar Saccharic acid87-73-033 % similar (3R,4S)-4-Phenylpyrrolidine-3-carboxylic acid652971-46-531 % similar 6-Quinoxalinecarboxylic acid6925-00-431 % similar 2,3,4,5-Tetrahydro-1H-1,5-methanobenzo[d]azepine hydrochloride230615-52-831 % similar

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

Same formula

Methyl 1,6-dihydro-5-hydroxy-2-[1-methyl-1-[[(phenylmethoxy)carbonyl]amino]ethyl]-6-oxo-4-pyrimidinecarboxylate519032-08-7 N4-Benzoyl-2'-O-methylcytidine52571-45-6

Elsewhere

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