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126458-15-9 molecular structure
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(2S)-2-methylpiperazine; (2S,3S)-2,3-dihydroxybutanedioic acid

ChemBase ID: 288277
Molecular Formular: C9H18N2O6
Molecular Mass: 250.24902
Monoisotopic Mass: 250.11648631
SMILES and InChIs

SMILES:
C[C@@H]1NCCNC1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
Canonical SMILES:
OC(=O)[C@H]([C@@H](C(=O)O)O)O.C[C@H]1CNCCN1
InChI:
InChI=1S/C5H12N2.C4H6O6/c1-5-4-6-2-3-7-5;5-1(3(7)8)2(6)4(9)10/h5-7H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1
InChIKey:
LFFWDZALERPTKN-VEKTXOQJSA-N

Cite this record

CBID:288277 http://www.chembase.cn/molecule-288277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylpiperazine; (2S,3S)-2,3-dihydroxybutanedioic acid
IUPAC Traditional name
(2S)-2-methylpiperazine; D-tartaric acid
Synonyms
(S)-2-Methylpiperazine (2S,3S)-2,3-dihydroxysuccinate
CAS Number
126458-15-9
MDL Number
MFCD08458435
PubChem SID
180673808
PubChem CID
2769566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD17894 Please log in.
Data Source Data ID
PubChem 2769566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.719041  H Acceptors
H Donor LogD (pH = 5.5) -5.323427 
LogD (pH = 7.4) -7.890869  Log P -1.8287998 
Molar Refractivity 26.2134 cm3 Polarizability 10.871467 Å3
Polar Surface Area 115.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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