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1574-10-3 molecular structure
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[(E)-(phenylmethylidene)amino]urea

ChemBase ID: 41959
Molecular Formular: C8H9N3O
Molecular Mass: 163.17656
Monoisotopic Mass: 163.07456192
SMILES and InChIs

SMILES:
C(=O)(N/N=C/c1ccccc1)N
Canonical SMILES:
NC(=O)N/N=C/c1ccccc1
InChI:
InChI=1S/C8H9N3O/c9-8(12)11-10-6-7-4-2-1-3-5-7/h1-6H,(H3,9,11,12)/b10-6+
InChIKey:
AKGUXECGGCUDCV-UXBLZVDNSA-N

Cite this record

CBID:41959 http://www.chembase.cn/molecule-41959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(E)-(phenylmethylidene)amino]urea
[(phenylmethylidene)amino]urea
IUPAC Traditional name
(E)-(phenylmethylidene)aminourea
(phenylmethylidene)aminourea
Synonyms
2-(Phenylmethylene)-1-hydrazinecarboxamide
3-Hydroxybenzaldehyde Semicarbazone
Benzylidenesemicarbazide
NSC 1591
Benzaldehyde Semicarbazone
Benzaldehyde semicarbazone
苯甲醛缩氨基脲
CAS Number
1574-10-3
EC Number
216-397-0
MDL Number
MFCD00025400
PubChem SID
162046722
24880444
PubChem CID
6861419

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.874227  H Acceptors
H Donor LogD (pH = 5.5) 0.7753042 
LogD (pH = 7.4) 0.77540046  Log P 0.77541476 
Molar Refractivity 46.2417 cm3 Polarizability 17.075634 Å3
Polar Surface Area 67.48 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
Apperance
White Solid expand Show data source
Melting Point
213.5-217.5 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH=NNHC(O)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 568449 external link
Packaging
1 g in glass bottle
500 mg in glass bottle
Toronto Research Chemicals - B183930 external link
Intermediate in the preparation of 1-Amino Hydantoin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kaiser, M., et al.: Eur. J. Pharm. Sci., 39, 355 (2010)
  • • Kashaw, S., et al.: Med. Chem. Res., 19, 250 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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