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138350-93-3 molecular structure
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tert-butyl 8-chloro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

ChemBase ID: 804734
Molecular Formular: C14H18ClNO2
Molecular Mass: 267.75122
Monoisotopic Mass: 267.1026065
SMILES and InChIs

SMILES:
c1c(c2c(cc1)CCN(C2)C(=O)OC(C)(C)C)Cl
Canonical SMILES:
O=C(N1CCc2c(C1)c(Cl)ccc2)OC(C)(C)C
InChI:
InChI=1S/C14H18ClNO2/c1-14(2,3)18-13(17)16-8-7-10-5-4-6-12(15)11(10)9-16/h4-6H,7-9H2,1-3H3
InChIKey:
VVHSHOSHSZLAIN-UHFFFAOYSA-N

Cite this record

CBID:804734 http://www.chembase.cn/molecule-804734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 8-chloro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC Traditional name
tert-butyl 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Synonyms
TERT-BUTYL 8-CHLORO-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
CAS Number
138350-93-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21892 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21892 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) 3.458721  LogD (pH = 7.4) 3.458721 
Log P 3.458721  Molar Refractivity 72.4155 cm3
Polarizability 28.103594 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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