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1049734-91-9 molecular structure
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hydrate methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

ChemBase ID: 41750
Molecular Formular: C12H20N2O3S
Molecular Mass: 272.3638
Monoisotopic Mass: 272.11946351
SMILES and InChIs

SMILES:
c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)OC.O
Canonical SMILES:
COC(=O)c1c(N)sc2c1CCN(C2)C(C)C.O
InChI:
InChI=1S/C12H18N2O2S.H2O/c1-7(2)14-5-4-8-9(6-14)17-11(13)10(8)12(15)16-3;/h7H,4-6,13H2,1-3H3;1H2
InChIKey:
QBAFTFXCHOCVOU-UHFFFAOYSA-N

Cite this record

CBID:41750 http://www.chembase.cn/molecule-41750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hydrate methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
IUPAC Traditional name
hydrate methyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
Synonyms
Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylate hydrate
Methyl 2-amino-6-(prop-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrate
Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrate
CAS Number
1049734-91-9
MDL Number
MFCD06411621
PubChem SID
162046513
PubChem CID
2764096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.653297  H Acceptors
H Donor LogD (pH = 5.5) -0.03281013 
LogD (pH = 7.4) 1.7410718  Log P 2.6313424 
Molar Refractivity 69.8532 cm3 Polarizability 26.338724 Å3
Polar Surface Area 55.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 94 °C expand Show data source
92-94°C expand Show data source
Storage Warning
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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