chempirical

Neocuproine hemihydrate

C28H26N4OCAS 34302-69-7434.54 g/mol

Open in Covalent MOL file
NNNNH2O

Properties

Molecular formula
C28H26N4O
Molar mass
434.54 g/mol
Exact mass
434.2107 Da
logP
5.97Crippen estimate
Polar surface area
83.1 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0

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
34302-69-7
SMILES
CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.O
InChIKey
IEBXFSLFDFHSRD-UHFFFAOYSA-N
InChI
InChI=1S/2C14H12N2.H2O/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;/h2*3-8H,1-2H3;1H2

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Names and synonyms

1 names
  • 2,9-Dimethyl-1,10-phenanthroline hemihydrate

Work with Neocuproine hemihydrate

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.

Neocuproine484-11-7Anhydrous

Similar compounds

2,8-Dimethylquinoline1463-17-857 % similar 8-Aminoquinaldine18978-78-455 % similar 8-Chloro-2-methylquinoline3033-82-755 % similar 8-Bromo-2-methyl-quinoline61047-43-655 % similar 2-Methyl-8-hydroxyquinoline826-81-353 % similar Quinaldine91-63-446 % similar 2,7-Dimethylquinoline93-37-845 % similar 2-Methyl-8-nitroquinoline881-07-244 % similar

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

Elsewhere

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