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57835-96-8 molecular structure
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6-chlorophthalazin-1-ol

ChemBase ID: 814210
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
c1(ccc2c(nncc2c1)O)Cl
Canonical SMILES:
Clc1ccc2c(c1)cnnc2O
InChI:
InChI=1S/C8H5ClN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-4H,(H,11,12)
InChIKey:
XDECIMXTYLBMFQ-UHFFFAOYSA-N

Cite this record

CBID:814210 http://www.chembase.cn/molecule-814210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chlorophthalazin-1-ol
IUPAC Traditional name
6-chlorophthalazin-1-ol
Synonyms
6-chlorophthalazin-1-ol
CAS Number
57835-96-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36360 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36360 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.317916  H Acceptors
H Donor LogD (pH = 5.5) 1.6595359 
LogD (pH = 7.4) 1.611403  Log P 1.660217 
Molar Refractivity 47.3138 cm3 Polarizability 18.531462 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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