Home > Compound List > Compound details
85697-89-8 molecular structure
click picture or here to close

(2S)-2-amino-5-(1-nitrocarbamimidamido)-N-(4-nitrophenyl)pentanamide hydrobromide

ChemBase ID: 155331
Molecular Formular: C12H18BrN7O5
Molecular Mass: 420.21922
Monoisotopic Mass: 419.05527871
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N)[N+](=O)[O-].Br
Canonical SMILES:
[O-][N+](=O)NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Br
InChI:
InChI=1S/C12H17N7O5.BrH/c13-10(2-1-7-15-12(14)17-19(23)24)11(20)16-8-3-5-9(6-4-8)18(21)22;/h3-6,10H,1-2,7,13H2,(H,16,20)(H3,14,15,17);1H/t10-;/m0./s1
InChIKey:
VLIUCLVWDVXVTH-PPHPATTJSA-N

Cite this record

CBID:155331 http://www.chembase.cn/molecule-155331.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-(1-nitrocarbamimidamido)-N-(4-nitrophenyl)pentanamide hydrobromide
IUPAC Traditional name
(2S)-2-amino-5-(1-nitrocarbamimidamido)-N-(4-nitrophenyl)pentanamide hydrobromide
Synonyms
Nω-Nitro-L-arginine p-nitroanilide hydrobromide
CAS Number
85697-89-8
MDL Number
MFCD01318756
PubChem SID
162249469
24897564
PubChem CID
71312120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N2268 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.026671  H Acceptors
H Donor LogD (pH = 5.5) -2.632139 
LogD (pH = 7.4) -0.39217854  Log P 0.30060247 
Molar Refractivity 96.5114 cm3 Polarizability 31.01349 Å3
Polar Surface Area 194.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-20/21/22-36/37/38 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335-H350 expand Show data source
GHS Precautionary statements
P201-P261-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Impurities
≤20% dioxane as solvent of crystallization expand Show data source
Empirical Formula (Hill Notation)
C12H17N7O5 · HBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N2268 external link
Biochem/physiol Actions
Nω-Nitro-L-arginine p-nitroanilide hydrobromide inhibits neuronal NO synthase.

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