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73075-43-1 molecular structure
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5-chloro-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 278052
Molecular Formular: C9H10ClN
Molecular Mass: 167.6354
Monoisotopic Mass: 167.05017701
SMILES and InChIs

SMILES:
c12c(Cl)cccc1CNCC2
Canonical SMILES:
Clc1cccc2c1CCNC2
InChI:
InChI=1S/C9H10ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
InChIKey:
OHOZWCJUZQXMAW-UHFFFAOYSA-N

Cite this record

CBID:278052 http://www.chembase.cn/molecule-278052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
5-chloro-1,2,3,4-tetrahydroisoquinoline
Synonyms
5-chloro-1,2,3,4-tetrahydroisoquinoline
CAS Number
73075-43-1
MDL Number
MFCD08544277
PubChem SID
164333962
PubChem CID
12595083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12595083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9295648  LogD (pH = 7.4) 0.41004613 
Log P 2.1755278  Molar Refractivity 47.4204 cm3
Polarizability 18.42854 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.308 expand Show data source
Purity
95% expand Show data source
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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