Home > Compound List > Compound details
1173020-16-0 molecular structure
click picture or here to close

amino(13C,15N1)urea hydrochloride

ChemBase ID: 157280
Molecular Formular: CH6ClN3O
Molecular Mass: 114.51031263
Monoisotopic Mass: 114.01736413
SMILES and InChIs

SMILES:
[13C](=O)(N)[15NH][15NH2].Cl
Canonical SMILES:
[15NH2][15NH][13C](=O)N.Cl
InChI:
InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H/i1+1,3+1,4+1;
InChIKey:
XHQYBDSXTDXSHY-XRNBZBNOSA-N

Cite this record

CBID:157280 http://www.chembase.cn/molecule-157280.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
amino(13C,15N1)urea hydrochloride
IUPAC Traditional name
amino(13C,15N1)urea hydrochloride
Synonyms
Semicarbazide-13C-15N2 hydrochloride
SCA-13C-15N2 hydrochloride
Hydrazinecarboxamide-13C,15N2 Monohydrochloride
Aminourea-13C,15N2 Hydrochloride
Semicarbazide-13C,15N2 Chloride
SEM-3C,15N2
Semicarbazide-13C,15N2 Hydrochloride
氨基脲-13C-15N2 盐酸盐
SCA-13C-15N2 盐酸盐
CAS Number
1173020-16-0
873205-62-0
MDL Number
MFCD06201846
PubChem SID
162251417
PubChem CID
46783634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46783634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.845258  H Acceptors
H Donor LogD (pH = 5.5) -1.6619806 
LogD (pH = 7.4) -1.6603328  Log P -1.6603096 
Molar Refractivity 17.6267 cm3 Polarizability 6.4545155 Å3
Polar Surface Area 81.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
13CH5N15N2O · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 33882 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - S258202 external link
A labelled metabolite of Nitrofuran.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Elliott, J., et al.: J. Pharm. Pharmacol., 41, 37 (1989)
  • • Tribalat, L., et al.: Anal. Bioanal. Chem., 386, 2168 (1989)
  • • Chu, P., et al.: J. Agric. Food Chem., 55, 2129 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle