5-Chloroisoquinoline

C₉H₆ClNCAS 5430-45-5163.60 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₆ClN
Molar mass: 163.60 g/mol
Exact mass: 163.0189 Da
logP: 2.89Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed97.5% of notifiers
H318 Causes serious eye damage97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, P501

Identifiers

CAS number

5430-45-5

SMILES

C1=CC2=C(C=CN=C2)C(=C1)Cl

InChIKey

PJHSMEMFNSINJE-UHFFFAOYSA-N

InChI

InChI=1S/C9H6ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H

Weigh it out

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

Work with 5-Chloroisoquinoline

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

5-Bromoisoquinoline34784-04-859 % similar 5-Aminoisoquinoline1125-60-657 % similar Isoquinolin-5-ol2439-04-557 % similar 5-Isoquinolinesulfonyl chloride84468-15-556 % similar 1-Chloronaphthalene90-13-154 % similar Isoquinoline-5-boronic acid371766-08-452 % similar Isoquinoline-5-carboxaldehyde80278-67-752 % similar Isoquinoline119-65-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Chloroisoquinoline19493-44-8 3-Chloroisoquinoline19493-45-9 8-Chloroisoquinoline34784-07-1 8-Chloroquinoline611-33-6 4-Chloroquinoline611-35-8 6-Chloroquinoline612-57-7 3-Chloroquinoline612-59-9 7-Chloroquinoline612-61-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook