Home > Compound List > Compound details
63586-82-3 molecular structure
click picture or here to close

1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

ChemBase ID: 18214
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
C1(=O)NC(C(=O)O)Cc2c1cccc2
Canonical SMILES:
OC(=O)C1NC(=O)c2c(C1)cccc2
InChI:
InChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)
InChIKey:
YXSGIZSINDRUBG-UHFFFAOYSA-N

Cite this record

CBID:18214 http://www.chembase.cn/molecule-18214.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC Traditional name
1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
Synonyms
1-Oxo-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
1-oxo-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
CAS Number
63586-82-3
MDL Number
MFCD00483631
PubChem SID
160981521
PubChem CID
4836159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4455261  H Acceptors
H Donor LogD (pH = 5.5) -1.2665988 
LogD (pH = 7.4) -2.613563  Log P 0.7773903 
Molar Refractivity 49.1726 cm3 Polarizability 18.51943 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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