6-Bromo-2-phenyl-quinoline-4-carboxylic acid

C₁₆H₁₀BrNO₂CAS 33007-99-7328.17 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₆H₁₀BrNO₂
Molar mass: 328.17 g/mol
Exact mass: 326.9895 Da
logP: 4.36Crippen estimate
Polar surface area: 50.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

33007-99-7

SMILES

C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)O

InChIKey

PPBAFFAAGXPVNW-UHFFFAOYSA-N

InChI

InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)

Weigh it out

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

Names and synonyms

1 names

Cinchoninic acid, 6-bromo-2-phenyl-

Work with 6-Bromo-2-phenyl-quinoline-4-carboxylic acid

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

2-(4-Hydroxyphenyl)quinoline-4-carboxylic acid6952-34-763 % similar 6-Chloro-2-(4-chlorophenyl)-4-quinoline carboxylic acid126088-20-860 % similar Bicinchoninic acid1245-13-260 % similar 2-(4-Methylphenyl)-4-quinolinecarboxylic acid20389-05-358 % similar 2-(4-Chloro-phenyl)-quinoline-4-carboxylic acid5466-31-958 % similar 2-(3-Chlorophenyl)-4-quinolinecarboxylic acid20389-10-057 % similar 2-(4-Methoxyphenyl)quinoline-4-carboxylic acid4364-02-755 % similar 2-(2-Chlorophenyl)quinoline-4-carboxylic acid20389-09-750 % similar

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

Same formula

2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid103914-52-9 2-(3-Bromophenyl)quinoline-4-carboxylic acid298230-83-8

Elsewhere

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