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123387-53-1 molecular structure
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tert-butyl 1,2,3,4-tetrahydroquinoline-1-carboxylate

ChemBase ID: 290291
Molecular Formular: C14H19NO2
Molecular Mass: 233.30616
Monoisotopic Mass: 233.14157885
SMILES and InChIs

SMILES:
O=C(N1CCCc2c1cccc2)OC(C)(C)C
Canonical SMILES:
O=C(N1CCCc2c1cccc2)OC(C)(C)C
InChI:
InChI=1S/C14H19NO2/c1-14(2,3)17-13(16)15-10-6-8-11-7-4-5-9-12(11)15/h4-5,7,9H,6,8,10H2,1-3H3
InChIKey:
GVSRWAIRQCMAHG-UHFFFAOYSA-N

Cite this record

CBID:290291 http://www.chembase.cn/molecule-290291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 1,2,3,4-tetrahydroquinoline-1-carboxylate
IUPAC Traditional name
tert-butyl 3,4-dihydro-2H-quinoline-1-carboxylate
Synonyms
tert-Butyl 3,4-dihydroquinoline-1(2H)-carboxylate
CAS Number
123387-53-1
PubChem SID
180675822
PubChem CID
10633398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228943 Please log in.
Data Source Data ID
PubChem 10633398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2327302  LogD (pH = 7.4) 3.2327302 
Log P 3.2327302  Molar Refractivity 67.3767 cm3
Polarizability 26.2133 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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