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742005-52-3 molecular structure
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2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

ChemBase ID: 799098
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
c1(cc2c(cc1O)C(CN(C2)C)(C)C)O
Canonical SMILES:
CN1Cc2cc(O)c(cc2C(C1)(C)C)O
InChI:
InChI=1S/C12H17NO2/c1-12(2)7-13(3)6-8-4-10(14)11(15)5-9(8)12/h4-5,14-15H,6-7H2,1-3H3
InChIKey:
IUNWFAJFAHSPJJ-UHFFFAOYSA-N

Cite this record

CBID:799098 http://www.chembase.cn/molecule-799098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
IUPAC Traditional name
2,4,4-trimethyl-1,3-dihydroisoquinoline-6,7-diol
Synonyms
2,4,4-trimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CAS Number
742005-52-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13318 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13318 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.381721  H Acceptors
H Donor LogD (pH = 5.5) -0.02477797 
LogD (pH = 7.4) 1.6475301  Log P 1.9041592 
Molar Refractivity 60.7418 cm3 Polarizability 23.29815 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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