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37578-06-6 molecular structure
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2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

ChemBase ID: 14096
Molecular Formular: C9H11N3S
Molecular Mass: 193.26874
Monoisotopic Mass: 193.06736837
SMILES and InChIs

SMILES:
c1(c(sc2c1CCN(C2)C)N)C#N
Canonical SMILES:
N#Cc1c(N)sc2c1CCN(C2)C
InChI:
InChI=1S/C9H11N3S/c1-12-3-2-6-7(4-10)9(11)13-8(6)5-12/h2-3,5,11H2,1H3
InChIKey:
WVPOJZUKIIRHOQ-UHFFFAOYSA-N

Cite this record

CBID:14096 http://www.chembase.cn/molecule-14096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
IUPAC Traditional name
2-amino-6-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carbonitrile
Synonyms
2-amino-6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c] pyridine-3-carbonitrile
CAS Number
37578-06-6
MDL Number
MFCD00712387
PubChem SID
160977403
PubChem CID
264296

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.29857  H Acceptors
H Donor LogD (pH = 5.5) -1.3889419 
LogD (pH = 7.4) 0.37308505  Log P 1.0605787 
Molar Refractivity 54.3821 cm3 Polarizability 20.04067 Å3
Polar Surface Area 53.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193 - 197 °C expand Show data source
193-197°C expand Show data source
Hydrophobicity(logP)
0.642 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
> 95% expand Show data source
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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