Home > Compound List > Compound details
143112-51-0 molecular structure
click picture or here to close

(3R)-1-(7-nitro-2,1,3-benzoxadiazol-4-yl)pyrrolidin-3-amine

ChemBase ID: 156566
Molecular Formular: C10H11N5O3
Molecular Mass: 249.22604
Monoisotopic Mass: 249.08618924
SMILES and InChIs

SMILES:
c1cc(c2c(c1N1CC[C@H](C1)N)non2)[N+](=O)[O-]
Canonical SMILES:
N[C@@H]1CCN(C1)c1ccc(c2c1non2)[N+](=O)[O-]
InChI:
InChI=1S/C10H11N5O3/c11-6-3-4-14(5-6)7-1-2-8(15(16)17)10-9(7)12-18-13-10/h1-2,6H,3-5,11H2/t6-/m1/s1
InChIKey:
QSDDQXROWUJAJX-ZCFIWIBFSA-N

Cite this record

CBID:156566 http://www.chembase.cn/molecule-156566.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1-(7-nitro-2,1,3-benzoxadiazol-4-yl)pyrrolidin-3-amine
IUPAC Traditional name
(3R)-1-(7-nitro-2,1,3-benzoxadiazol-4-yl)pyrrolidin-3-amine
Synonyms
(R)-(-)-1-(7-Nitro-4-benzofurazanyl)-3-pyrrolidinamine
(R)-(-)-NBD-APy
(R)-(-)-4-(3-Aminopyrrolidino)-7-nitrobenzofurazan
CAS Number
143112-51-0
MDL Number
MFCD00191510
PubChem SID
24889649
162250703
PubChem CID
15682840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
92955 external link Add to cart Please log in.
Data Source Data ID
PubChem 15682840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.489227  LogD (pH = 7.4) -1.8122627 
Log P 0.5225146  Molar Refractivity 64.4045 cm3
Polarizability 24.208258 Å3 Polar Surface Area 114.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~190 °C (dec.) expand Show data source
Fluorescence
λex 490 nm; λem 535 nm in acetonitrile expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
for fluorescence expand Show data source
purum p.a. expand Show data source
Empirical Formula (Hill Notation)
C10H11N5O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92955 external link
Other Notes
Reagent for the fluorescent chiral derivatization of carboxylic acids prior to HPLC1; peroxyoxalate chemiluminescence detection2

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