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1240586-58-6 molecular structure
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2-[(2S)-2-(propan-2-yl)piperazin-1-yl]acetic acid

ChemBase ID: 815200
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
C(C(=O)O)N1[C@H](CNCC1)C(C)C
Canonical SMILES:
OC(=O)CN1CCNC[C@@H]1C(C)C
InChI:
InChI=1S/C9H18N2O2/c1-7(2)8-5-10-3-4-11(8)6-9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m1/s1
InChIKey:
VBZVKJPWUVARPT-MRVPVSSYSA-N

Cite this record

CBID:815200 http://www.chembase.cn/molecule-815200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S)-2-(propan-2-yl)piperazin-1-yl]acetic acid
IUPAC Traditional name
[(2S)-2-isopropylpiperazin-1-yl]acetic acid
Synonyms
(S)-2-(2-isopropylpiperazin-1-yl)acetic acid
CAS Number
1240586-58-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37463 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37463 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9964489  H Acceptors
H Donor LogD (pH = 5.5) -2.6344128 
LogD (pH = 7.4) -2.2637851  Log P -2.2594926 
Molar Refractivity 50.2425 cm3 Polarizability 20.150518 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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