Alrestatin

C₁₄H₉NO₄CAS 51411-04-2255.23 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₁₄H₉NO₄
Molar mass: 255.23 g/mol
Exact mass: 255.0532 Da
Melting point: 266–267 °C
logP: 1.52Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51411-04-2

SMILES

O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O

InChIKey

GCUCIFQCGJIRNT-UHFFFAOYSA-N

InChI

InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

Weigh it out

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

Names and synonyms

8 names

1H-Benz[de]isoquinoline-2(3H)-acetic acid, 1,3-dioxo-
1,3-Dioxo-1H-benz[de]isoquinoline-2(3H)-acetic acid
AY 22284
HIC 016G
[1,3-Dioxo-1H,3H-benz[de]isoquinolin-2-yl]acetic acid
NSC 299132
(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid
2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)acetic acid

Work with Alrestatin

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

Similar compounds

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

Elsewhere

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