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1267391-08-1 molecular structure
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4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline

ChemBase ID: 796742
Molecular Formular: C12H17N
Molecular Mass: 175.27008
Monoisotopic Mass: 175.13609955
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C(CNC2)(C)C)C
Canonical SMILES:
Cc1ccc2c(c1)CNCC2(C)C
InChI:
InChI=1S/C12H17N/c1-9-4-5-11-10(6-9)7-13-8-12(11,2)3/h4-6,13H,7-8H2,1-3H3
InChIKey:
RBGFTCPAEVUWGY-UHFFFAOYSA-N

Cite this record

CBID:796742 http://www.chembase.cn/molecule-796742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline
IUPAC Traditional name
4,4,7-trimethyl-2,3-dihydro-1H-isoquinoline
Synonyms
4,4,7-TriMethyl-1,2,3,4-tetrahydroisoquinoline
CAS Number
1267391-08-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4145 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4145 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) -0.32782638  LogD (pH = 7.4) 0.84818226 
Log P 2.8278782  Molar Refractivity 56.5265 cm3
Polarizability 22.070854 Å3 Polar Surface Area 12.03 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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