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130831-67-3 molecular structure
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5,6,7,8-tetrahydroisoquinolin-4-amine

ChemBase ID: 160260
Molecular Formular: C9H12N2
Molecular Mass: 148.20498
Monoisotopic Mass: 148.10004839
SMILES and InChIs

SMILES:
c1ncc2c(c1N)CCCC2
Canonical SMILES:
Nc1cncc2c1CCCC2
InChI:
InChI=1S/C9H12N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h5-6H,1-4,10H2
InChIKey:
LXLLAYNWGJBGSJ-UHFFFAOYSA-N

Cite this record

CBID:160260 http://www.chembase.cn/molecule-160260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydroisoquinolin-4-amine
IUPAC Traditional name
5,6,7,8-tetrahydroisoquinolin-4-amine
Synonyms
5,6,7,8-Tetrahydro-4-isoquinolinamine
4-Amino-5,6,7,8-tetrahydro Isoquinoline
CAS Number
130831-67-3
PubChem SID
162254395
PubChem CID
42281416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629940 external link Add to cart
PubChem 42281416 external link
Data Source Data ID Price
TRC
A629940 external link Add to cart Please log in.
Data Source Data ID
PubChem 42281416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.54500973  LogD (pH = 7.4) 1.2933869 
Log P 1.3789016  Molar Refractivity 46.0837 cm3
Polarizability 17.052507 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629940 external link
Isoquinoline derivative. Used in catalytic reduction of 4-Acylaminoisoquinolines.

REFERENCES

REFERENCES

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  • • Ochiai, E., et al.: Pharmaceut. Bull., 2, 72 (1954)
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PATENTS

PATENTS

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INTERNET

INTERNET

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