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214139-28-3 molecular structure
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1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid

ChemBase ID: 39495
Molecular Formular: C25H21NO4
Molecular Mass: 399.43854
Monoisotopic Mass: 399.14705816
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(CC2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(NC1(CCc2c1cccc2)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H21NO4/c27-23(28)25(14-13-16-7-1-6-12-22(16)25)26-24(29)30-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21H,13-15H2,(H,26,29)(H,27,28)
InChIKey:
JKVSMORCWJVCAE-UHFFFAOYSA-N

Cite this record

CBID:39495 http://www.chembase.cn/molecule-39495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid
IUPAC Traditional name
1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2,3-dihydroindene-1-carboxylic acid
Synonyms
Fmoc-1-aminoindan-1-carboxylic acid
CAS Number
214139-28-3
MDL Number
MFCD01321019
PubChem SID
161002802
PubChem CID
2733196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2733196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.646563  H Acceptors
H Donor LogD (pH = 5.5) 3.1229782 
LogD (pH = 7.4) 1.6471789  Log P 4.9733973 
Molar Refractivity 112.3164 cm3 Polarizability 44.703583 Å3
Polar Surface Area 75.63 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

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