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3176-63-4 molecular structure
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4-methyl-1H-indazole

ChemBase ID: 144049
Molecular Formular: C8H8N2
Molecular Mass: 132.16252
Monoisotopic Mass: 132.06874827
SMILES and InChIs

SMILES:
Cc1cccc2c1cn[nH]2
Canonical SMILES:
Cc1cccc2c1cn[nH]2
InChI:
InChI=1S/C8H8N2/c1-6-3-2-4-8-7(6)5-9-10-8/h2-5H,1H3,(H,9,10)
InChIKey:
ZYGYULIGJXJLRW-UHFFFAOYSA-N

Cite this record

CBID:144049 http://www.chembase.cn/molecule-144049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1H-indazole
IUPAC Traditional name
4-methyl-1H-indazole
Synonyms
4-Methyl-1H-indazole
4-Methyl-1H-indazole
CAS Number
3176-63-4
MDL Number
MFCD20502632
MFCD06200231
PubChem SID
162238266
PubChem CID
820806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 820806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8288145  H Acceptors
H Donor LogD (pH = 5.5) 1.8096905 
LogD (pH = 7.4) 1.8097277  Log P 1.8097291 
Molar Refractivity 41.1143 cm3 Polarizability 16.460796 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00232 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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