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258515-54-7 molecular structure
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7-bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 799703
Molecular Formular: C10H12BrN
Molecular Mass: 226.11298
Monoisotopic Mass: 225.01531139
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCN(C2)C)Br
Canonical SMILES:
CN1Cc2cc(Br)ccc2CC1
InChI:
InChI=1S/C10H12BrN/c1-12-5-4-8-2-3-10(11)6-9(8)7-12/h2-3,6H,4-5,7H2,1H3
InChIKey:
GVQLORUTWOXJJD-UHFFFAOYSA-N

Cite this record

CBID:799703 http://www.chembase.cn/molecule-799703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
7-bromo-2-methyl-3,4-dihydro-1H-isoquinoline
Synonyms
7-bromo-2-methyl-1,2,3,4-tetrahydroisoquinoline
CAS Number
258515-54-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14663 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14663 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) -0.51408595  LogD (pH = 7.4) 1.0421536 
Log P 2.7232838  Molar Refractivity 55.5331 cm3
Polarizability 21.119171 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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