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51089-62-4 molecular structure
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4-methyl-3-phenylisoquinoline

ChemBase ID: 796864
Molecular Formular: C16H13N
Molecular Mass: 219.28112
Monoisotopic Mass: 219.10479942
SMILES and InChIs

SMILES:
c1cc2c(cc1)c(c(nc2)c1ccccc1)C
Canonical SMILES:
Cc1c(ncc2c1cccc2)c1ccccc1
InChI:
InChI=1S/C16H13N/c1-12-15-10-6-5-9-14(15)11-17-16(12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKey:
UYVLSDYYHRCGFH-UHFFFAOYSA-N

Cite this record

CBID:796864 http://www.chembase.cn/molecule-796864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-3-phenylisoquinoline
IUPAC Traditional name
4-methyl-3-phenylisoquinoline
Synonyms
4-Methyl-3-phenylisoquinoline
CAS Number
51089-62-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4698 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4698 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) 4.185745  LogD (pH = 7.4) 4.2900267 
Log P 4.2915473  Molar Refractivity 70.1567 cm3
Polarizability 29.975124 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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