Home > Compound List > Compound details
1022918-77-9 molecular structure
click picture or here to close

2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid

ChemBase ID: 21883
Molecular Formular: C14H18N2O3
Molecular Mass: 262.30432
Monoisotopic Mass: 262.13174245
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)O)Cc1c(C)cccc1
Canonical SMILES:
OC(=O)CC1C(=O)NCCN1Cc1ccccc1C
InChI:
InChI=1S/C14H18N2O3/c1-10-4-2-3-5-11(10)9-16-7-6-15-14(19)12(16)8-13(17)18/h2-5,12H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKey:
DOQDFWIQOVQQIL-UHFFFAOYSA-N

Cite this record

CBID:21883 http://www.chembase.cn/molecule-21883.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
IUPAC Traditional name
{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetic acid
Synonyms
[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetic acid
2-[1-(2-Methylbenzyl)-3-oxo-2-piperazinyl]-acetic acid
CAS Number
1022918-77-9
MDL Number
MFCD05666711
PubChem SID
160985190
PubChem CID
2990297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2990297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.6201885  H Acceptors
H Donor LogD (pH = 5.5) -1.4473 
LogD (pH = 7.4) -1.807936  Log P -1.4522057 
Molar Refractivity 71.0057 cm3 Polarizability 27.513588 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.16  LOG S -2.56 
Polar Surface Area 69.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle