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102735-84-2 molecular structure
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5-chloro-1H-indazole-3-carbaldehyde

ChemBase ID: 806279
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
c1(n[nH]c2ccc(cc12)Cl)C=O
Canonical SMILES:
Clc1cc2c(C=O)n[nH]c2cc1
InChI:
InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(4-12)11-10-7/h1-4H,(H,10,11)
InChIKey:
XQELXOTYHCBYAI-UHFFFAOYSA-N

Cite this record

CBID:806279 http://www.chembase.cn/molecule-806279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H-indazole-3-carbaldehyde
IUPAC Traditional name
5-chloro-1H-indazole-3-carbaldehyde
Synonyms
5-CHLORO-1H-INDAZOLE-3-CARBALDEHYDE
CAS Number
102735-84-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23738 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23738 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.158848  H Acceptors
H Donor LogD (pH = 5.5) 2.287388 
LogD (pH = 7.4) 2.2866602  Log P 2.2873979 
Molar Refractivity 47.0767 cm3 Polarizability 18.41194 Å3
Polar Surface Area 45.75 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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