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1031876-62-6 molecular structure
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3-amino-1-methyl-1H-indazol-6-ol

ChemBase ID: 43840
Molecular Formular: C8H9N3O
Molecular Mass: 163.17656
Monoisotopic Mass: 163.07456192
SMILES and InChIs

SMILES:
n1n(c2c(c1N)ccc(c2)O)C
Canonical SMILES:
Oc1ccc2c(c1)n(C)nc2N
InChI:
InChI=1S/C8H9N3O/c1-11-7-4-5(12)2-3-6(7)8(9)10-11/h2-4,12H,1H3,(H2,9,10)
InChIKey:
JNLXFBNAYSZPKV-UHFFFAOYSA-N

Cite this record

CBID:43840 http://www.chembase.cn/molecule-43840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-methyl-1H-indazol-6-ol
IUPAC Traditional name
3-amino-1-methylindazol-6-ol
Synonyms
3-Amino-1-methyl-1H-indazol-6-ol
CAS Number
1031876-62-6
MDL Number
MFCD11847082
PubChem SID
162048603
PubChem CID
45588313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.387734  H Acceptors
H Donor LogD (pH = 5.5) 0.8808517 
LogD (pH = 7.4) 0.8775208  Log P 0.88195 
Molar Refractivity 58.2839 cm3 Polarizability 18.13108 Å3
Polar Surface Area 64.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186 - 188 °C expand Show data source
186-188°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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