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1060813-84-4 molecular structure
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2-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}acetic acid

ChemBase ID: 815246
Molecular Formular: C15H19N3O2
Molecular Mass: 273.33026
Monoisotopic Mass: 273.14772686
SMILES and InChIs

SMILES:
C(C(=O)O)N1C(CNCC1)Cc1c[nH]c2c1cccc2
Canonical SMILES:
OC(=O)CN1CCNCC1Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C15H19N3O2/c19-15(20)10-18-6-5-16-9-12(18)7-11-8-17-14-4-2-1-3-13(11)14/h1-4,8,12,16-17H,5-7,9-10H2,(H,19,20)
InChIKey:
ILMUJVHJHMBOHA-UHFFFAOYSA-N

Cite this record

CBID:815246 http://www.chembase.cn/molecule-815246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(1H-indol-3-yl)methyl]piperazin-1-yl}acetic acid
IUPAC Traditional name
[2-(1H-indol-3-ylmethyl)piperazin-1-yl]acetic acid
Synonyms
2-(2-((1H-indol-3-yl)methyl)piperazin-1-yl)acetic acid
CAS Number
1060813-84-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37509 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9052371  H Acceptors
H Donor LogD (pH = 5.5) -1.6131806 
LogD (pH = 7.4) -1.4003255  Log P -1.3999176 
Molar Refractivity 76.9524 cm3 Polarizability 31.181879 Å3
Polar Surface Area 68.36 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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