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1240587-15-8 molecular structure
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2-[(3S)-3-benzylpiperazin-1-yl]acetic acid

ChemBase ID: 815229
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
C(C(=O)O)N1C[C@@H](NCC1)Cc1ccccc1
Canonical SMILES:
OC(=O)CN1CCN[C@H](C1)Cc1ccccc1
InChI:
InChI=1S/C13H18N2O2/c16-13(17)10-15-7-6-14-12(9-15)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2,(H,16,17)/t12-/m0/s1
InChIKey:
PSSRIHRHDUEMGS-LBPRGKRZSA-N

Cite this record

CBID:815229 http://www.chembase.cn/molecule-815229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3S)-3-benzylpiperazin-1-yl]acetic acid
IUPAC Traditional name
[(3S)-3-benzylpiperazin-1-yl]acetic acid
Synonyms
(S)-2-(3-benzylpiperazin-1-yl)acetic acid
CAS Number
1240587-15-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37492 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37492 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8469446  H Acceptors
H Donor LogD (pH = 5.5) -1.6478547 
LogD (pH = 7.4) -1.4560684  Log P -1.4595852 
Molar Refractivity 65.8659 cm3 Polarizability 25.974726 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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