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683738-44-5 molecular structure
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2-aminopyridine-4-thiol

ChemBase ID: 799139
Molecular Formular: C5H6N2S
Molecular Mass: 126.17954
Monoisotopic Mass: 126.0251692
SMILES and InChIs

SMILES:
n1c(cc(cc1)S)N
Canonical SMILES:
Sc1ccnc(c1)N
InChI:
InChI=1S/C5H6N2S/c6-5-3-4(8)1-2-7-5/h1-3H,(H3,6,7,8)
InChIKey:
YRNLUKIUTWBRJP-UHFFFAOYSA-N

Cite this record

CBID:799139 http://www.chembase.cn/molecule-799139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-aminopyridine-4-thiol
IUPAC Traditional name
2-aminopyridine-4-thiol
Synonyms
2-aminopyridine-4-thiol
CAS Number
683738-44-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13406 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13406 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0007603  H Acceptors
H Donor LogD (pH = 5.5) -2.2619414 
LogD (pH = 7.4) -2.2280946  Log P -2.2630744 
Molar Refractivity 36.9248 cm3 Polarizability 13.608385 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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