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6076-13-7 molecular structure
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4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

ChemBase ID: 14538
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1(n[nH]c2c1CCCC2)C(=O)O
Canonical SMILES:
OC(=O)c1n[nH]c2c1CCCC2
InChI:
InChI=1S/C8H10N2O2/c11-8(12)7-5-3-1-2-4-6(5)9-10-7/h1-4H2,(H,9,10)(H,11,12)
InChIKey:
LWXNHFZBFJMHGU-UHFFFAOYSA-N

Cite this record

CBID:14538 http://www.chembase.cn/molecule-14538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
IUPAC Traditional name
4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
Synonyms
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid
4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CAS Number
6076-13-7
714255-28-4
MDL Number
MFCD02939914
PubChem SID
160977845
PubChem CID
648852

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1590366  H Acceptors
H Donor LogD (pH = 5.5) -0.7718563 
LogD (pH = 7.4) -2.1817386  Log P 1.181184 
Molar Refractivity 43.9375 cm3 Polarizability 16.016872 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249 - 251°C expand Show data source
250 °C expand Show data source
Partition Coefficient
1.149 expand Show data source
Hydrophobicity(logP)
1.649 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
>97% expand Show data source
95% expand Show data source
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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