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56923-83-2 molecular structure
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1-(4-acetylphenyl)guanidine

ChemBase ID: 117531
Molecular Formular: C9H11N3O
Molecular Mass: 177.20314
Monoisotopic Mass: 177.09021199
SMILES and InChIs

SMILES:
C(=N)(Nc1ccc(C(=O)C)cc1)N
Canonical SMILES:
NC(=N)Nc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C9H11N3O/c1-6(13)7-2-4-8(5-3-7)12-9(10)11/h2-5H,1H3,(H4,10,11,12)
InChIKey:
YZMGXQZYUREZKX-UHFFFAOYSA-N

Cite this record

CBID:117531 http://www.chembase.cn/molecule-117531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-acetylphenyl)guanidine
IUPAC Traditional name
1-(4-acetylphenyl)guanidine
Synonyms
N-(4-acetylphenyl)guanidine
CAS Number
56923-83-2
MDL Number
MFCD16653176
PubChem SID
162102733
PubChem CID
12253725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F2158-0679 external link Add to cart Please log in.
Data Source Data ID
PubChem 12253725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.436132  H Acceptors
H Donor LogD (pH = 5.5) -1.9067624 
LogD (pH = 7.4) -1.680616  Log P 0.5048863 
Molar Refractivity 62.5946 cm3 Polarizability 18.902136 Å3
Polar Surface Area 78.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.196 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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