chempirical

3-Methylisoquinoline

C10H9NCAS 1125-80-0143.19 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
68 °C
Boiling point
249 °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 52 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
1125-80-0
SMILES
Cc1cc2ccccc2cn1
InChIKey
FVVXWRGARUACNW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)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, 3-methyl-
  • NSC 4619
  • NSC 475

Work with 3-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

3-Chloroisoquinoline19493-45-952 % similar Isoquinolin-3-amine25475-67-650 % similar 3-Bromoisoquinoline34784-02-650 % similar 3(2H)-Isoquinolinone7651-81-250 % similar 3-Isoquinolinecarbonitrile26947-41-147 % similar 2,3-Dimethylnaphthalene581-40-844 % similar 2,5-Dimethylpyrazine123-32-043 % similar Phthalazine253-52-142 % similar

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

Same formula

1-Naphthylamine134-32-7 1-Methylisoquinoline1721-93-3 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