Neocuproine hemihydrate

C₂₈H₂₆N₄OCAS 34302-69-7434.54 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₈H₂₆N₄O
Molar mass: 434.54 g/mol
Exact mass: 434.2107 Da
logP: 5.97Crippen estimate
Polar surface area: 83.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed88.4% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage88.4% of notifiers
H319 Causes serious eye irritation11.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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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