Home > Compound List > Compound details
6624-49-3 molecular structure
click picture or here to close

isoquinoline-3-carboxylic acid

ChemBase ID: 63923
Molecular Formular: C10H7NO2
Molecular Mass: 173.16808
Monoisotopic Mass: 173.04767847
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(nc2)C(=O)O
Canonical SMILES:
OC(=O)c1ncc2c(c1)cccc2
InChI:
InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChIKey:
KVMMIDQDXZOPAB-UHFFFAOYSA-N

Cite this record

CBID:63923 http://www.chembase.cn/molecule-63923.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
isoquinoline-3-carboxylic acid
IUPAC Traditional name
isoquinoline-3-carboxylic acid
Synonyms
isoquinoline-3-carboxylic acid hydrate
Isoquinoline-3-carboxylic acid
3-Carboxyisoquinoline
CAS Number
6624-49-3
MDL Number
MFCD00075137
MFCD00167216
PubChem SID
162029662
PubChem CID
124656

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 0.30144936  Molar Refractivity 47.2355 cm3
Polarizability 19.272621 Å3 Polar Surface Area 50.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 1.0540893  H Acceptors
H Donor LogD (pH = 5.5) 0.045088734 
LogD (pH = 7.4) -1.3172334 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

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