Home > Compound List > Compound details
612493-87-5 molecular structure
click picture or here to close

benzyl (3S)-3-methylpiperazine-1-carboxylate

ChemBase ID: 303946
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
C[C@H]1CN(CCN1)C(=O)OCc1ccccc1
Canonical SMILES:
C[C@@H]1NCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
InChIKey:
JRPIQMPFKMFAOX-NSHDSACASA-N

Cite this record

CBID:303946 http://www.chembase.cn/molecule-303946.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (3S)-3-methylpiperazine-1-carboxylate
IUPAC Traditional name
benzyl (3S)-3-methylpiperazine-1-carboxylate
Synonyms
1-Cbz-(S)-3-methylpiperazine
1-Z-(S)-3-methylpiperazine
1-Benzyloxycarbonyl-(S)-3-methylpiperazine
1-苄氧基羰基-(S)-3-甲基哌嗪
CAS Number
612493-87-5
MDL Number
MFCD04039319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L20077 external link Add to cart
Data Source Data ID Price
Alfa Aesar
L20077 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.70322555  LogD (pH = 7.4) 1.0217509 
Log P 1.6414747  Molar Refractivity 65.6697 cm3
Polarizability 25.9112 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
167°C/1mm expand Show data source
Flash Point
178°C(352°F) expand Show data source
Density
1.100 expand Show data source
Refractive Index
1.5365 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
98%, ee 99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Product of Toray Industries, Inc.
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle