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339016-30-7 molecular structure
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2-[1-(6-chloropyridazin-3-yl)-1H-indol-3-yl]acetic acid

ChemBase ID: 42101
Molecular Formular: C14H10ClN3O2
Molecular Mass: 287.7011
Monoisotopic Mass: 287.04615426
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)CC(=O)O)c1nnc(cc1)Cl
Canonical SMILES:
OC(=O)Cc1cn(c2c1cccc2)c1ccc(nn1)Cl
InChI:
InChI=1S/C14H10ClN3O2/c15-12-5-6-13(17-16-12)18-8-9(7-14(19)20)10-3-1-2-4-11(10)18/h1-6,8H,7H2,(H,19,20)
InChIKey:
IDHJLSIRISGRPI-UHFFFAOYSA-N

Cite this record

CBID:42101 http://www.chembase.cn/molecule-42101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(6-chloropyridazin-3-yl)-1H-indol-3-yl]acetic acid
IUPAC Traditional name
[1-(6-chloropyridazin-3-yl)indol-3-yl]acetic acid
Synonyms
2-[1-(6-Chloro-3-pyridazinyl)-1H-indol-3-yl]-acetic acid
2-[1-(6-chloro-3-pyridazinyl)-1H-indol-3-yl]acetic acid
CAS Number
339016-30-7
MDL Number
MFCD00794687
PubChem SID
162046864
PubChem CID
2764267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.008309  H Acceptors
H Donor LogD (pH = 5.5) 0.7294215 
LogD (pH = 7.4) -0.9797068  Log P 2.2322 
Molar Refractivity 87.3317 cm3 Polarizability 29.485971 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222 °C expand Show data source
220-222°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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