Methyl 3-isoquinolinecarboxylate

C11H9NO2CAS 27104-73-0187.20 g/mol

Open in Covalent MOL file
OON
Ester

Properties

Molecular formula
C11H9NO2
Molar mass
187.20 g/mol
Exact mass
187.0633 Da
Melting point
88–89 °C
logP
2.02Crippen estimate
Polar surface area
39.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 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
27104-73-0
SMILES
COC(=O)c1cc2ccccc2cn1
InChIKey
ZBCGBIZQNMVMPC-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3

Weigh it out

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Names and synonyms

2 names
  • 3-Isoquinolinecarboxylic acid, methyl ester
  • 3-(Methoxycarbonyl)isoquinoline

Work with Methyl 3-isoquinolinecarboxylate

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

Dimethyl 2,3-naphthalenedicarboxylate13728-34-259 % similar Methyl picolinate2459-07-656 % similar Methyl 2-naphthoate2459-25-854 % similar Isoquinoline-3-carboxylic acid6624-49-354 % similar Dimethyl pyridine-2,5-dicarboxylate881-86-754 % similar Dimethyl 2,6-pyridinedicarboxylate5453-67-851 % similar Methyl 5-fluoropyridine-2-carboxylate107504-07-451 % similar Methyl 5-bromopyridine-2-carboxylate29682-15-351 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(1H-Pyrrol-1-yl)benzoic acid10333-68-3 6-Amino-2-naphthoic acid116668-47-4 Indole-3-acrylic acid1204-06-4 Benzylmaleimide1631-26-1 N-(4-Methylphenyl)maleimide1631-28-3 4-(1H-Pyrrol-1-yl)benzoic acid22106-33-8 1-Acetylindole-3-carboxaldehyde22948-94-3 8-Acetoxyquinoline2598-29-0

Elsewhere

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