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1260779-54-1 molecular structure
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5-bromo-1,2,3,4-tetrahydroisoquinolin-8-amine

ChemBase ID: 294812
Molecular Formular: C9H11BrN2
Molecular Mass: 227.10104
Monoisotopic Mass: 226.01056036
SMILES and InChIs

SMILES:
Nc1ccc(Br)c2c1CNCC2
Canonical SMILES:
Nc1ccc(c2c1CNCC2)Br
InChI:
InChI=1S/C9H11BrN2/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,12H,3-5,11H2
InChIKey:
ZCXVHSIERUIKMS-UHFFFAOYSA-N

Cite this record

CBID:294812 http://www.chembase.cn/molecule-294812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2,3,4-tetrahydroisoquinolin-8-amine
IUPAC Traditional name
5-bromo-1,2,3,4-tetrahydroisoquinolin-8-amine
Synonyms
5-Bromo-1,2,3,4-tetrahydroisoquinolin-8-amine
CAS Number
1260779-54-1
MDL Number
MFCD13193651
PubChem SID
180680343
PubChem CID
59943641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD224574 Please log in.
Data Source Data ID
PubChem 59943641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5221137  LogD (pH = 7.4) -0.043391176 
Log P 1.5113099  Molar Refractivity 54.9388 cm3
Polarizability 20.46237 Å3 Polar Surface Area 38.05 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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