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168560-79-0 molecular structure
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1-amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid

ChemBase ID: 133483
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
c1cc2c(cc1C(=O)O)CCC2(C(=O)O)N
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCC2(N)C(=O)O
InChI:
InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
InChIKey:
LSTPKMWNRWCNLS-UHFFFAOYSA-N

Cite this record

CBID:133483 http://www.chembase.cn/molecule-133483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
IUPAC Traditional name
1-amino-2,3-dihydroindene-1,5-dicarboxylic acid
Synonyms
1-Amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
1-Aminoindan-1, 5-dicarboxylic acid
UPF 523
AIDA
CAS Number
168560-79-0
MDL Number
MFCD00672638
PubChem SID
24277957
162227760
PubChem CID
2071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A254 external link Add to cart Please log in.
Data Source Data ID
PubChem 2071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4009948  H Acceptors
H Donor LogD (pH = 5.5) -2.8885412 
LogD (pH = 7.4) -4.4912663  Log P -1.3178481 
Molar Refractivity 55.4928 cm3 Polarizability 21.387823 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Bioassay(PubChem)
Solubility
DMSO: soluble2 mg/mL expand Show data source
Apperance
white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... GRM1(2911)rat ... Grm1(24414) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A254 external link
Biochem/physiol Actions
Selective mGluR1 metabotropic glutamate receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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