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77093-92-6 molecular structure
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methyl 2-{[(2-chloroethyl)carbamoyl]amino}benzoate

ChemBase ID: 146223
Molecular Formular: C11H13ClN2O3
Molecular Mass: 256.68552
Monoisotopic Mass: 256.06146997
SMILES and InChIs

SMILES:
COC(=O)c1ccccc1NC(=O)NCCCl
Canonical SMILES:
ClCCNC(=O)Nc1ccccc1C(=O)OC
InChI:
InChI=1S/C11H13ClN2O3/c1-17-10(15)8-4-2-3-5-9(8)14-11(16)13-7-6-12/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKey:
NUKAPQXOPXRWBX-UHFFFAOYSA-N

Cite this record

CBID:146223 http://www.chembase.cn/molecule-146223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[(2-chloroethyl)carbamoyl]amino}benzoate
IUPAC Traditional name
methyl 2-{[(2-chloroethyl)carbamoyl]amino}benzoate
Synonyms
Methyl 2-[3-(2-chloroethyl)ureido]benzoate
2-[3-(2-氯乙基)脲基]苯甲酸甲酯
CAS Number
77093-92-6
MDL Number
MFCD00209597
PubChem SID
24866766
162240422
PubChem CID
3351016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
427527 external link Add to cart Please log in.
Data Source Data ID
PubChem 3351016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.927268  H Acceptors
H Donor LogD (pH = 5.5) 2.4190533 
LogD (pH = 7.4) 2.4190412  Log P 2.4190536 
Molar Refractivity 65.863 cm3 Polarizability 24.514578 Å3
Polar Surface Area 67.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Linear Formula
ClCH2CH2NHCONHC6H4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 427527 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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