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63006-93-9 molecular structure
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1,2,3,4-tetrahydroisoquinolin-3-ylmethanol

ChemBase ID: 178368
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
c1cccc2c1CC(NC2)CO
Canonical SMILES:
OCC1NCc2c(C1)cccc2
InChI:
InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2
InChIKey:
ZSKDXMLMMQFHGW-UHFFFAOYSA-N

Cite this record

CBID:178368 http://www.chembase.cn/molecule-178368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
(1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
IUPAC Traditional name
1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
Synonyms
3-Hydroxymethyl-1,2,3,4-tetrahydroisoquinoline
rac 1,2,3,4-Tetrahydroisoquinoline-3-methanol
1,2,3,4-Tetrahydroisoquinoline-3-methanol
CAS Number
63006-93-9
PubChem SID
164234278
PubChem CID
3752277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3752277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.10866  H Acceptors
H Donor LogD (pH = 5.5) -2.0497227 
LogD (pH = 7.4) -0.5149668  Log P 0.9411482 
Molar Refractivity 48.5781 cm3 Polarizability 19.036503 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Light Orange Solid expand Show data source
Melting Point
180-182°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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