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729613-71-2 molecular structure
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2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid

ChemBase ID: 17901
Molecular Formular: C13H13NO2
Molecular Mass: 215.24782
Monoisotopic Mass: 215.09462866
SMILES and InChIs

SMILES:
c12c3c([nH]c1cc(cc2)C(=O)O)CCCC3
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]c1c2CCCC1
InChI:
InChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,14H,1-4H2,(H,15,16)
InChIKey:
PCWDMUSCUJPFII-UHFFFAOYSA-N

Cite this record

CBID:17901 http://www.chembase.cn/molecule-17901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
IUPAC Traditional name
6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
Synonyms
6,7,8,9-Tetrahydro-5H-carbazole-2-carboxylic acid
2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
CAS Number
729613-71-2
MDL Number
MFCD07789147
PubChem SID
160981208
PubChem CID
6461364

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6461364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9053755  H Acceptors
H Donor LogD (pH = 5.5) 1.0725402 
LogD (pH = 7.4) -0.38902307  Log P 2.9459386 
Molar Refractivity 61.9144 cm3 Polarizability 24.341179 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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