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1240586-38-2 molecular structure
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3-[(2S)-2-methylpiperazin-1-yl]propanoic acid

ChemBase ID: 815260
Molecular Formular: C8H16N2O2
Molecular Mass: 172.22484
Monoisotopic Mass: 172.12117776
SMILES and InChIs

SMILES:
C(=O)(CCN1[C@H](CNCC1)C)O
Canonical SMILES:
OC(=O)CCN1CCNC[C@@H]1C
InChI:
InChI=1S/C8H16N2O2/c1-7-6-9-3-5-10(7)4-2-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/t7-/m0/s1
InChIKey:
ZZVUKMSAGQZUBQ-ZETCQYMHSA-N

Cite this record

CBID:815260 http://www.chembase.cn/molecule-815260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2S)-2-methylpiperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(2S)-2-methylpiperazin-1-yl]propanoic acid
Synonyms
(S)-3-(2-methylpiperazin-1-yl)propanoic acid
CAS Number
1240586-38-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37523 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 3.780169  H Acceptors
H Donor LogD (pH = 5.5) -3.0919135 
LogD (pH = 7.4) -2.827195  Log P -2.8288834 
Molar Refractivity 45.9463 cm3 Polarizability 18.314745 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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