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146304-90-7 molecular structure
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1-(chloromethyl)-3,3-dimethyl-3,4-dihydroisoquinoline

ChemBase ID: 37913
Molecular Formular: C12H14ClN
Molecular Mass: 207.69926
Monoisotopic Mass: 207.08147713
SMILES and InChIs

SMILES:
N1=C(c2c(CC1(C)C)cccc2)CCl
Canonical SMILES:
ClCC1=NC(C)(C)Cc2c1cccc2
InChI:
InChI=1S/C12H14ClN/c1-12(2)7-9-5-3-4-6-10(9)11(8-13)14-12/h3-6H,7-8H2,1-2H3
InChIKey:
DHSVZFOMFDMCRI-UHFFFAOYSA-N

Cite this record

CBID:37913 http://www.chembase.cn/molecule-37913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-3,3-dimethyl-3,4-dihydroisoquinoline
IUPAC Traditional name
1-(chloromethyl)-3,3-dimethyl-4H-isoquinoline
Synonyms
1-(Chloromethyl)-3,3-dimethyl-3,4-dihydroisoquinoline
1-Chloromethyl-3,3-dimethyl-3,4-dihydro-isoquinoline
CAS Number
146304-90-7
MDL Number
MFCD00841580
PubChem SID
161001220
PubChem CID
703808

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8162346  LogD (pH = 7.4) 3.0379105 
Log P 3.041615  Molar Refractivity 60.5344 cm3
Polarizability 23.100458 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
3.013 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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