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218796-04-4 molecular structure
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2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride

ChemBase ID: 78861
Molecular Formular: C13H20ClNO
Molecular Mass: 241.757
Monoisotopic Mass: 241.12334195
SMILES and InChIs

SMILES:
N1(Cc2cc(c(c(c2)C)O)C)CCCC1.Cl
Canonical SMILES:
Cc1cc(CN2CCCC2)cc(c1O)C.Cl
InChI:
InChI=1S/C13H19NO.ClH/c1-10-7-12(8-11(2)13(10)15)9-14-5-3-4-6-14;/h7-8,15H,3-6,9H2,1-2H3;1H
InChIKey:
BMVORQMUWFUIOA-UHFFFAOYSA-N

Cite this record

CBID:78861 http://www.chembase.cn/molecule-78861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride
IUPAC Traditional name
2,6-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride
Synonyms
2,6-Dimethyl-4-(pyrrolidin-1-ylmethyl)phenol hydrochloride
CAS Number
218796-04-4
MDL Number
MFCD00208438
PubChem SID
162043624
PubChem CID
2774366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2499695  H Acceptors
H Donor LogD (pH = 5.5) -0.22382651 
LogD (pH = 7.4) 1.2950625  Log P 2.7777958 
Molar Refractivity 64.205 cm3 Polarizability 24.480947 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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