Home > Compound List > Compound details
27104-73-0 molecular structure
click picture or here to close

methyl isoquinoline-3-carboxylate

ChemBase ID: 79375
Molecular Formular: C11H9NO2
Molecular Mass: 187.19466
Monoisotopic Mass: 187.06332853
SMILES and InChIs

SMILES:
n1c(cc2c(c1)cccc2)C(=O)OC
Canonical SMILES:
COC(=O)c1ncc2c(c1)cccc2
InChI:
InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKey:
ZBCGBIZQNMVMPC-UHFFFAOYSA-N

Cite this record

CBID:79375 http://www.chembase.cn/molecule-79375.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl isoquinoline-3-carboxylate
IUPAC Traditional name
methyl isoquinoline-3-carboxylate
Synonyms
3-(Methoxycarbonyl)isoquinoline
Methyl isoquinoline-3-carboxylate
Isoquinoline-3-carboxylic acid methyl ester
Methyl isoquinoline-3-carboxylate
Isoquinoline-3-carboxylic acid methyl ester
Methyl 3-isoquinolinecarboxylate
异喹啉-3-羧酸甲酯
异喹啉-3-甲酸甲酯
CAS Number
27104-73-0
EC Number
000-000-0
MDL Number
MFCD00075138
Beilstein Number
473630
PubChem SID
24860553
162044138
PubChem CID
725374

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9341197  LogD (pH = 7.4) 1.9343742 
Log P 1.9343774  Molar Refractivity 52.0046 cm3
Polarizability 21.377996 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-88°C expand Show data source
85-86°C expand Show data source
86-88 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338559 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle