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54197-31-8 molecular structure
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2-{[(2R)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid

ChemBase ID: 155341
Molecular Formular: C17H18Cl2O4
Molecular Mass: 357.22842
Monoisotopic Mass: 356.05821442
SMILES and InChIs

SMILES:
C[C@@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C1CCCC1
Canonical SMILES:
OC(=O)COc1cc2C[C@](C(=O)c2c(c1Cl)Cl)(C)C1CCCC1
InChI:
InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m1/s1
InChIKey:
RNOJGTHBMJBOSP-QGZVFWFLSA-N

Cite this record

CBID:155341 http://www.chembase.cn/molecule-155341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2R)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid
IUPAC Traditional name
{[(2R)-6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy}acetic acid
Synonyms
Indanyloxyacetic acid 94
R(+)-Methylindazone
R(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1H-inden-5-yl)-oxy]acetic acid
R(+)-IAA-94
CAS Number
54197-31-8
PubChem SID
24277844
162249479
PubChem CID
6603874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I117 external link Add to cart Please log in.
Data Source Data ID
PubChem 6603874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0556245  H Acceptors
H Donor LogD (pH = 5.5) 2.2093337 
LogD (pH = 7.4) 1.1533524  Log P 4.6209574 
Molar Refractivity 87.508 cm3 Polarizability 34.27812 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.1 M NaOH: soluble2.8 mg/mL expand Show data source
dilute aqueous acid: insoluble expand Show data source
DMSO: >20 mg/mL expand Show data source
ethanol: soluble20 mg/mL expand Show data source
H2O: soluble0.2 mg/mL expand Show data source
Apperance
white solid expand Show data source
Optical Rotation
[α]22/D +36.4°, c = 0.86 in methanol(lit.) expand Show data source
MSDS Link
Download 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H18Cl2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I117 external link
Biochem/physiol Actions
Potent Cl- channel blocker.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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