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37012-79-6 molecular structure
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3-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)propanoic acid

ChemBase ID: 249759
Molecular Formular: C11H11NO3S
Molecular Mass: 237.27494
Monoisotopic Mass: 237.04596422
SMILES and InChIs

SMILES:
N1(C(=O)CSc2c1cccc2)CCC(=O)O
Canonical SMILES:
OC(=O)CCN1C(=O)CSc2c1cccc2
InChI:
InChI=1S/C11H11NO3S/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey:
HLKRXKOGJJRTKX-UHFFFAOYSA-N

Cite this record

CBID:249759 http://www.chembase.cn/molecule-249759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)propanoic acid
IUPAC Traditional name
3-(3-oxo-2H-1,4-benzothiazin-4-yl)propanoic acid
Synonyms
3-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)propanoic acid
CAS Number
37012-79-6
MDL Number
MFCD07323333
PubChem SID
164305669
PubChem CID
4962659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13808 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 23.600735 Å3 Polar Surface Area 57.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9579597  H Acceptors
H Donor LogD (pH = 5.5) -0.7416529 
LogD (pH = 7.4) -2.374454  Log P 0.8082306 
Molar Refractivity 61.1683 cm3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
145 - 146°C expand Show data source
Hydrophobicity(logP)
1.367 expand Show data source
Purity
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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