chempirical

1-Methylisoquinoline

C10H9NCAS 1721-93-3143.19 g/mol

Open in Covalent MOL file
N

Properties

Molecular formula
C10H9N
Molar mass
143.19 g/mol
Exact mass
143.0735 Da
Melting point
10 °C
Boiling point
248 °C
logP
2.54Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
1721-93-3
SMILES
Cc1nccc2ccccc12
InChIKey
PBYMYAJONQZORL-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3

Weigh it out

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

Names and synonyms

3 names
  • Isoquinoline, 1-methyl-
  • Isoquinaldine
  • NSC 101175

Reactions

Work with 1-Methylisoquinoline

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1(2H)-Isoquinolinone491-30-554 % similar 1-Bromoisoquinoline1532-71-452 % similar 1-Chloroisoquinoline19493-44-852 % similar Phenylisoquinoline3297-72-152 % similar 1-Isoquinolinecarbonitrile1198-30-748 % similar Harmane486-84-047 % similar 1-Isoquinolinemethanol27311-63-347 % similar Benzo[h]quinoline230-27-343 % similar

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

Same formula

3-Methylisoquinoline1125-80-0 1-Naphthylamine134-32-7 6-Methylisoquinoline42398-73-2 Lepidine491-35-0 8-Methylquinoline611-32-5 3-Methylquinoline612-58-8 7-Methylquinoline612-60-2 1-Phenylpyrrole635-90-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook