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90844-35-2 molecular structure
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6-(phenylsulfanyl)pyridazin-3-amine

ChemBase ID: 77535
Molecular Formular: C10H9N3S
Molecular Mass: 203.26356
Monoisotopic Mass: 203.0517183
SMILES and InChIs

SMILES:
n1nc(ccc1Sc1ccccc1)N
Canonical SMILES:
Nc1ccc(nn1)Sc1ccccc1
InChI:
InChI=1S/C10H9N3S/c11-9-6-7-10(13-12-9)14-8-4-2-1-3-5-8/h1-7H,(H2,11,12)
InChIKey:
ZVESEBXJNCNXPH-UHFFFAOYSA-N

Cite this record

CBID:77535 http://www.chembase.cn/molecule-77535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(phenylsulfanyl)pyridazin-3-amine
IUPAC Traditional name
6-(phenylsulfanyl)pyridazin-3-amine
Synonyms
3-Amino-6-(phenylthio)pyridazine
CAS Number
90844-35-2
MDL Number
MFCD06801350
PubChem SID
162042407
PubChem CID
11435633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14967 external link Add to cart Please log in.
Data Source Data ID
PubChem 11435633 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.982655  H Acceptors
H Donor LogD (pH = 5.5) 2.322983 
LogD (pH = 7.4) 2.3245223  Log P 2.324542 
Molar Refractivity 61.7759 cm3 Polarizability 22.324991 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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