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6027-23-2 molecular structure
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4-[2-(dimethylamino)ethyl]phenol hydrochloride

ChemBase ID: 92968
Molecular Formular: C10H16ClNO
Molecular Mass: 201.69314
Monoisotopic Mass: 201.09204182
SMILES and InChIs

SMILES:
N(CCc1ccc(cc1)O)(C)C.Cl
Canonical SMILES:
CN(CCc1ccc(cc1)O)C.Cl
InChI:
InChI=1S/C10H15NO.ClH/c1-11(2)8-7-9-3-5-10(12)6-4-9;/h3-6,12H,7-8H2,1-2H3;1H
InChIKey:
KIZRJFIRFPIRFS-UHFFFAOYSA-N

Cite this record

CBID:92968 http://www.chembase.cn/molecule-92968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(dimethylamino)ethyl]phenol hydrochloride
IUPAC Traditional name
hordenine hydrochloride
Synonyms
2-(4-Hydroxyphenyl)-N,N'-dimethylethylamine hydrochloride 97%
4-(2-(Dimethylamino)ethyl)phenol hydrochloride
CAS Number
6027-23-2
MDL Number
MFCD00040807
PubChem SID
162079666
PubChem CID
165396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 165396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.308364  H Acceptors
H Donor LogD (pH = 5.5) -1.4050452 
LogD (pH = 7.4) 0.058829598  Log P 1.6291746 
Molar Refractivity 51.3366 cm3 Polarizability 19.761398 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-180°C expand Show data source
Storage Warning
Irritant 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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