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84100-15-2 molecular structure
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naphthalen-2-yl 2-[(4-chlorophenyl)carbamoyl]acetate

ChemBase ID: 102628
Molecular Formular: C19H14ClNO3
Molecular Mass: 339.77236
Monoisotopic Mass: 339.06622099
SMILES and InChIs

SMILES:
Clc1ccc(NC(=O)CC(=O)Oc2ccc3ccccc3c2)cc1
Canonical SMILES:
O=C(Nc1ccc(cc1)Cl)CC(=O)Oc1ccc2c(c1)cccc2
InChI:
InChI=1S/C19H14ClNO3/c20-15-6-8-16(9-7-15)21-18(22)12-19(23)24-17-10-5-13-3-1-2-4-14(13)11-17/h1-11H,12H2,(H,21,22)
InChIKey:
VLNZHZOMXPZLJC-UHFFFAOYSA-N

Cite this record

CBID:102628 http://www.chembase.cn/molecule-102628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
naphthalen-2-yl 2-[(4-chlorophenyl)carbamoyl]acetate
IUPAC Traditional name
naphthalen-2-yl 2-[(4-chlorophenyl)carbamoyl]acetate
Synonyms
3-Acetyl-4'-chloro-2-naphthanilide
NAPHTHOL AS-E ACETATE
CAS Number
84100-15-2
EC Number
282-097-1
PubChem SID
162088713
PubChem CID
3019667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02102400 external link Add to cart Please log in.
Data Source Data ID
PubChem 3019667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.950833  H Acceptors
H Donor LogD (pH = 5.5) 4.6659 
LogD (pH = 7.4) 3.5771656  Log P 4.5005584 
Molar Refractivity 93.0668 cm3 Polarizability 36.74543 Å3
Polar Surface Area 55.4 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

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102400 external link
Histochemical substrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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