Home > Compound List > Compound details
50850-19-6 molecular structure
click picture or here to close

benzyl N-(carbamimidoylmethyl)carbamate hydrochloride

ChemBase ID: 161296
Molecular Formular: C10H14ClN3O2
Molecular Mass: 243.69006
Monoisotopic Mass: 243.07745438
SMILES and InChIs

SMILES:
c1cccc(c1)COC(=O)NCC(=N)N.Cl
Canonical SMILES:
O=C(NCC(=N)N)OCc1ccccc1.Cl
InChI:
InChI=1S/C10H13N3O2.ClH/c11-9(12)6-13-10(14)15-7-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H3,11,12)(H,13,14);1H
InChIKey:
VTAFRBUDWDYKSA-UHFFFAOYSA-N

Cite this record

CBID:161296 http://www.chembase.cn/molecule-161296.html

Collapse All Expand All
Customer Synthesis information
Please contact us for a quote.
Email: info@chembase.cn

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
IUPAC Traditional name
benzyl N-(carbamimidoylmethyl)carbamate hydrochloride
Synonyms
Benzyl [Amidinomethyl]carbamate Hydrochloride
N-(2-Amino-2-iminoethyl)carbamic Acid Phenylmethyl Ester Hydrochloride
N-Benzoylcarbonylaminoacetamidine Hydrochloride
(2-AMINO-2-IMINOETHYL)CARBAMIC ACID BENZYL ESTER HYDROCHLORIDE
CAS Number
50850-19-6
PubChem SID
162255431
PubChem CID
18943499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.945525  H Acceptors
H Donor LogD (pH = 5.5) -2.1372309 
LogD (pH = 7.4) -2.121287  Log P 0.27802086 
Molar Refractivity 66.0997 cm3 Polarizability 21.469294 Å3
Polar Surface Area 88.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
75-77°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kitagawa, H., et al.: Bioorg. Med. Chem. Lett., 17, 4982 (2007)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle