7-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinone

C₁₃H₁₆BrNO₂CAS 129722-34-5298.18 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₁₃H₁₆BrNO₂
Molar mass: 298.18 g/mol
Exact mass: 297.0364 Da
Melting point: 110.5–111 °C
logP: 3.77Crippen estimate
Polar surface area: 41.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H341 Suspected of causing genetic defects50% of notifiers
H351 Suspected of causing cancer50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

129722-34-5

SMILES

OC1=Nc2cc(OCCCCBr)ccc2CC1

InChIKey

URHLNHVYMNBPEO-UHFFFAOYSA-N

InChI

InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)

Weigh it out

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

Names and synonyms

4 names

2(1H)-Quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-
7-(4-Bromobutoxy)-3,4-dihydro-2-quinolinone
Lanzapine
3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone

Work with 7-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinone

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

7-(4-Chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone120004-79-775 % similar Aripiprazole129722-12-954 % similar 7-Hydroxy-3,4-dihydro-2(1H)-quinolinone22246-18-049 % similar (4-Bromobutoxy)benzene1200-03-941 % similar 7-(4-Bromobutoxy)-quinoline-2(1H)-one203395-59-940 % similar (3-Bromopropoxy)benzene588-63-636 % similar 4-(4-Hydroxymethyl-3-methoxyphenoxy)-butyric acid136849-75-733 % similar Bufexamac2438-72-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Boc-5-bromoisoindoline201940-08-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook