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1240586-66-6 molecular structure
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3-[(2R)-2-phenylpiperazin-1-yl]propanoic acid

ChemBase ID: 815293
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
C(=O)(CCN1[C@@H](CNCC1)c1ccccc1)O
Canonical SMILES:
OC(=O)CCN1CCNC[C@H]1c1ccccc1
InChI:
InChI=1S/C13H18N2O2/c16-13(17)6-8-15-9-7-14-10-12(15)11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)/t12-/m0/s1
InChIKey:
IMYDAEPCAFHCHX-LBPRGKRZSA-N

Cite this record

CBID:815293 http://www.chembase.cn/molecule-815293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2R)-2-phenylpiperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(2R)-2-phenylpiperazin-1-yl]propanoic acid
Synonyms
(R)-3-(2-phenylpiperazin-1-yl)propanoic acid
CAS Number
1240586-66-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37556 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37556 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6542337  H Acceptors
H Donor LogD (pH = 5.5) -1.5874114 
LogD (pH = 7.4) -1.475405  Log P -1.475395 
Molar Refractivity 65.8103 cm3 Polarizability 26.048628 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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