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57235-17-3 molecular structure
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5-isocyanato-1,2,3,4-tetrahydronaphthalene

ChemBase ID: 798175
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
C1Cc2c(CC1)cccc2N=C=O
Canonical SMILES:
O=C=Nc1cccc2c1CCCC2
InChI:
InChI=1S/C11H11NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7H,1-2,4,6H2
InChIKey:
CGGOJVMAVIDVMK-UHFFFAOYSA-N

Cite this record

CBID:798175 http://www.chembase.cn/molecule-798175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isocyanato-1,2,3,4-tetrahydronaphthalene
IUPAC Traditional name
1-isocyanato-5,6,7,8-tetrahydronaphthalene
Synonyms
1-isocyanato-5,6,7,8-tetrahydroNaphthalene
CAS Number
57235-17-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10551 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10551 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3350556  LogD (pH = 7.4) 3.3350556 
Log P 3.3350556  Molar Refractivity 52.6122 cm3
Polarizability 19.114546 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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