Home > Compound List > Compound details
26663-42-3 molecular structure
click picture or here to close

2-(1H-indazol-3-yl)acetic acid

ChemBase ID: 262121
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
n1c(CC(=O)O)c2c([nH]1)cccc2
Canonical SMILES:
OC(=O)Cc1n[nH]c2c1cccc2
InChI:
InChI=1S/C9H8N2O2/c12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey:
JEEDFPVACIKHEU-UHFFFAOYSA-N

Cite this record

CBID:262121 http://www.chembase.cn/molecule-262121.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-indazol-3-yl)acetic acid
IUPAC Traditional name
1H-indazol-3-ylacetic acid
Synonyms
1H-indazol-3-ylacetic acid
2-(1H-indazol-3-yl)acetic acid
(1H-INDAZOL-3-YL)-ACETIC ACID
CAS Number
26663-42-3
MDL Number
MFCD08236726
MFCD20502963
PubChem SID
164318031
PubChem CID
12470263

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.15099  H Acceptors
H Donor LogD (pH = 5.5) -0.04561713 
LogD (pH = 7.4) -1.7465364  Log P 1.3199064 
Molar Refractivity 47.0087 cm3 Polarizability 18.826588 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
167 - 169°C expand Show data source
Hydrophobicity(logP)
0.897 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle