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1305711-91-4 molecular structure
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4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

ChemBase ID: 272134
Molecular Formular: C12H18ClN
Molecular Mass: 211.73102
Monoisotopic Mass: 211.11277726
SMILES and InChIs

SMILES:
c12c(cc(cc2)C)CNCC1(C)C.Cl
Canonical SMILES:
Cc1ccc2c(c1)CNCC2(C)C.Cl
InChI:
InChI=1S/C12H17N.ClH/c1-9-4-5-11-10(6-9)7-13-8-12(11,2)3;/h4-6,13H,7-8H2,1-3H3;1H
InChIKey:
WUKIDKHWNXUNCL-UHFFFAOYSA-N

Cite this record

CBID:272134 http://www.chembase.cn/molecule-272134.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 hydrochloride
IUPAC Traditional name
4,4,7-trimethyl-2,3-dihydro-1H-isoquinoline hydrochloride
Synonyms
4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CAS Number
1305711-91-4
MDL Number
MFCD18089509
PubChem SID
164328044
PubChem CID
50988166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50988166 external link

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

Physical Property Product Information Bioassay(PubChem)
Melting Point
203 - 205°C expand Show data source
Hydrophobicity(logP)
3.132 expand Show data source
Purity
95% expand Show data source
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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