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948006-00-6 molecular structure
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2-amino-4-(1H-indol-4-yl)benzoic acid

ChemBase ID: 78102
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
Nc1cc(ccc1C(=O)O)c1c2c(ccc1)[nH]cc2
Canonical SMILES:
OC(=O)c1ccc(cc1N)c1cccc2c1cc[nH]2
InChI:
InChI=1S/C15H12N2O2/c16-13-8-9(4-5-12(13)15(18)19)10-2-1-3-14-11(10)6-7-17-14/h1-8,17H,16H2,(H,18,19)
InChIKey:
UWHWXHSMADOJLM-UHFFFAOYSA-N

Cite this record

CBID:78102 http://www.chembase.cn/molecule-78102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-(1H-indol-4-yl)benzoic acid
IUPAC Traditional name
2-amino-4-(1H-indol-4-yl)benzoic acid
Synonyms
4-(3-Amino-4-carboxyphenyl)-1H-indole
2-Amino-4-(1H-indol-4-yl)benzoic acid
CAS Number
948006-00-6
PubChem SID
162042924
PubChem CID
46741362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR17250 external link Add to cart Please log in.
Data Source Data ID
PubChem 46741362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.841954  H Acceptors
H Donor LogD (pH = 5.5) 2.3265557 
LogD (pH = 7.4) 0.5690406  Log P 3.19789 
Molar Refractivity 74.2373 cm3 Polarizability 30.000963 Å3
Polar Surface Area 79.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold/Light Sensitive/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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