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81732-48-1 molecular structure
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3-acetyl-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate

ChemBase ID: 166197
Molecular Formular: C14H18N2O5
Molecular Mass: 294.30312
Monoisotopic Mass: 294.12157169
SMILES and InChIs

SMILES:
c1c(cc(cc1OC(=O)N(C)C)C(=O)C)OC(=O)N(C)C
Canonical SMILES:
O=C(N(C)C)Oc1cc(OC(=O)N(C)C)cc(c1)C(=O)C
InChI:
InChI=1S/C14H18N2O5/c1-9(17)10-6-11(20-13(18)15(2)3)8-12(7-10)21-14(19)16(4)5/h6-8H,1-5H3
InChIKey:
WTWHLMRXPNOZQX-UHFFFAOYSA-N

Cite this record

CBID:166197 http://www.chembase.cn/molecule-166197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-acetyl-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate
IUPAC Traditional name
3-acetyl-5-[(dimethylcarbamoyl)oxy]phenyl N,N-dimethylcarbamate
Synonyms
N,N-Dimethylcarbamic Acid C,C'-(5-Acetyl-1,3-phenylene) Ester
Dimethylcarbamic Acid 5-Acetyl-1,3-phenylene Ester
5-Acetyl-1,5-phenylene Bis(dimethylcarbamate)
5-Des[2-(tert-butylamino)] 5-Acetyl Bambuterol
CAS Number
81732-48-1
PubChem SID
162260330
PubChem CID
11011847

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289010 external link Add to cart
PubChem 11011847 external link
Data Source Data ID Price
TRC
D289010 external link Add to cart Please log in.
Data Source Data ID
PubChem 11011847 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.71207  H Acceptors
H Donor LogD (pH = 5.5) 0.9730285 
LogD (pH = 7.4) 0.9730285  Log P 0.9730285 
Molar Refractivity 75.6658 cm3 Polarizability 28.95455 Å3
Polar Surface Area 76.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D289010 external link
Bambuterol (B117500) impurity.

REFERENCES

REFERENCES

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  • • Birnbaum, S., et al.: J. Chromatography, 587, 268 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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