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728948-88-7 molecular structure
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2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol

ChemBase ID: 165502
Molecular Formular: C19H23ClN2O
Molecular Mass: 330.85172
Monoisotopic Mass: 330.14989105
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@H](N1CCN(CC1)CCO)c1ccccc1)Cl
Canonical SMILES:
OCCN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C19H23ClN2O/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2/t19-/m1/s1
InChIKey:
ZJQSBXXYLQGZBR-LJQANCHMSA-N

Cite this record

CBID:165502 http://www.chembase.cn/molecule-165502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethanol
Synonyms
4-[(R)-(4-Chlorophenyl)phenylmethyl]-1-piperazineethanol Hydrochloride
(R)-De(carboxymethyl) Cetirizine Ethanol Dihydrochloride
CAS Number
728948-88-7
PubChem SID
162259635
PubChem CID
28146185

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D215510 external link Add to cart
PubChem 28146185 external link
Data Source Data ID Price
TRC
D215510 external link Add to cart Please log in.
Data Source Data ID
PubChem 28146185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593098  H Acceptors
H Donor LogD (pH = 5.5) 1.1345549 
LogD (pH = 7.4) 2.8761787  Log P 3.459945 
Molar Refractivity 96.0307 cm3 Polarizability 37.619503 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D215510 external link
Cetirizine (C281100) impurity.

REFERENCES

REFERENCES

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  • • Horsmans, Y., et al.: J. Clin. Pharmacol., 33, 929 (1993)
  • • Chen, C., et al.: Drug Metab. Dispos., 31, 312 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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