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90151-50-1 molecular structure
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ChemBase ID: 91031
Molecular Formular: C8H11BrN3O4S
Molecular Mass: 325.15964
Monoisotopic Mass: 323.96536385
SMILES and InChIs

SMILES:
Brc1cccc(c1)CNC(=N)[NH2+].[O-]S(=O)(=O)O
Canonical SMILES:
[O-]S(=O)(=O)O.Brc1cccc(c1)CNC(=N)[NH2+]
InChI:
InChI=1S/C8H10BrN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey:
JKFZDMLFJVXWBF-UHFFFAOYSA-N

Cite this record

CBID:91031 http://www.chembase.cn/molecule-91031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
3-Bromobenzylguanidinium sulphate
CAS Number
90151-50-1
MDL Number
MFCD00040820
PubChem SID
162077735
PubChem CID
2735536

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6468 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735536 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.88141435  LogD (pH = 7.4) -0.87763834 
Log P 1.5339961  Molar Refractivity 74.1616 cm3
Polarizability 20.128368 Å3 Polar Surface Area 63.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
174-175°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR6468 external link
Radiopharmaceutical precursor

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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