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111635-08-6 molecular structure
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1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

ChemBase ID: 70401
Molecular Formular: C10H14ClN
Molecular Mass: 183.67786
Monoisotopic Mass: 183.08147713
SMILES and InChIs

SMILES:
C1(NCCc2ccccc12)C.Cl
Canonical SMILES:
CC1NCCc2c1cccc2.Cl
InChI:
InChI=1S/C10H13N.ClH/c1-8-10-5-3-2-4-9(10)6-7-11-8;/h2-5,8,11H,6-7H2,1H3;1H
InChIKey:
CFEGVJOLMOPMHU-UHFFFAOYSA-N

Cite this record

CBID:70401 http://www.chembase.cn/molecule-70401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
IUPAC Traditional name
1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
Synonyms
1-Methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CAS Number
111635-08-6
MDL Number
MFCD17977125
PubChem SID
162036120
PubChem CID
9812950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9812950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1750505  LogD (pH = 7.4) -0.031580407 
Log P 1.9880582  Molar Refractivity 47.0344 cm3
Polarizability 18.460087 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181 - 183°C expand Show data source
Hydrophobicity(logP)
2.114 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
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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