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4849-32-5 molecular structure
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3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate

ChemBase ID: 158393
Molecular Formular: C14H21N3O3
Molecular Mass: 279.33484
Monoisotopic Mass: 279.15829155
SMILES and InChIs

SMILES:
CC(C)(C)NC(=O)Oc1cccc(c1)NC(=O)N(C)C
Canonical SMILES:
O=C(NC(C)(C)C)Oc1cccc(c1)NC(=O)N(C)C
InChI:
InChI=1S/C14H21N3O3/c1-14(2,3)16-13(19)20-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19)
InChIKey:
OWNAXTAAAQTBSP-UHFFFAOYSA-N

Cite this record

CBID:158393 http://www.chembase.cn/molecule-158393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate
IUPAC Traditional name
3-[(dimethylcarbamoyl)amino]phenyl N-tert-butylcarbamate
Synonyms
Karbutylate
特安灵
CAS Number
4849-32-5
EC Number
225-439-7
MDL Number
MFCD00078692
Beilstein Number
2871986
PubChem SID
24869072
162252529
PubChem CID
312440

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
45546 external link Add to cart Please log in.
Data Source Data ID
PubChem 312440 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.985083  H Acceptors
H Donor LogD (pH = 5.5) 1.8761139 
LogD (pH = 7.4) 1.8761128  Log P 1.8761139 
Molar Refractivity 77.9025 cm3 Polarizability 29.292187 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
EY9980000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H21N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45546 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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