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1159813-53-2 molecular structure
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8-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride

ChemBase ID: 67183
Molecular Formular: C9H11BrClN
Molecular Mass: 248.54734
Monoisotopic Mass: 246.97633904
SMILES and InChIs

SMILES:
C1NCCc2cccc(c12)Br.Cl
Canonical SMILES:
Brc1cccc2c1CNCC2.Cl
InChI:
InChI=1S/C9H10BrN.ClH/c10-9-3-1-2-7-4-5-11-6-8(7)9;/h1-3,11H,4-6H2;1H
InChIKey:
JKWVDBMVHDRRLD-UHFFFAOYSA-N

Cite this record

CBID:67183 http://www.chembase.cn/molecule-67183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
IUPAC Traditional name
8-bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
Synonyms
8-Bromo-1,2,3,4-tetrahydroisoquinoline hydrochloride
CAS Number
1159813-53-2
MDL Number
MFCD08752231
PubChem SID
162032919
PubChem CID
45480414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.3105079  LogD (pH = 7.4) 1.4097762 
Log P 2.3402357  Molar Refractivity 50.2384 cm3
Polarizability 19.2947 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249 - 251°C expand Show data source
Hydrophobicity(logP)
2.458 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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