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214139-26-1 molecular structure
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1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid

ChemBase ID: 39479
Molecular Formular: C15H19NO4
Molecular Mass: 277.31566
Monoisotopic Mass: 277.13140809
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(CC2)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(NC1(CCc2c1cccc2)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)9-8-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)
InChIKey:
UZCCJRDJRMVGLU-UHFFFAOYSA-N

Cite this record

CBID:39479 http://www.chembase.cn/molecule-39479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(tert-butoxy)carbonyl]amino}-2,3-dihydro-1H-indene-1-carboxylic acid
IUPAC Traditional name
1-[(tert-butoxycarbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
Synonyms
Boc-1-aminoindan-1-carboxylic acid
(R,S)-BOC-1-AMINOINDANE-1-CARBOXYLIC ACID
CAS Number
214139-26-1
MDL Number
MFCD00800596
PubChem SID
161002786
PubChem CID
2733195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.811772  H Acceptors
H Donor LogD (pH = 5.5) 1.1506399 
LogD (pH = 7.4) -0.41547072  Log P 2.8414664 
Molar Refractivity 73.1096 cm3 Polarizability 28.607805 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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