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475271-62-6 molecular structure
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3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide

ChemBase ID: 166206
Molecular Formular: C16H14Cl2N2O3
Molecular Mass: 353.19996
Monoisotopic Mass: 352.03814768
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)OCC1CC1)O
Canonical SMILES:
O=C(c1ccc(c(c1)OCC1CC1)O)Nc1c(Cl)cncc1Cl
InChI:
InChI=1S/C16H14Cl2N2O3/c17-11-6-19-7-12(18)15(11)20-16(22)10-3-4-13(21)14(5-10)23-8-9-1-2-9/h3-7,9,21H,1-2,8H2,(H,19,20,22)
InChIKey:
IJTMJUHUWQHBEA-UHFFFAOYSA-N

Cite this record

CBID:166206 http://www.chembase.cn/molecule-166206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide
IUPAC Traditional name
3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide
Synonyms
3-(Cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-hydroxybenzamide
4-O-Des(difluoromethyl) Roflumilast
CAS Number
475271-62-6
PubChem SID
162260339
PubChem CID
66778561

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D289055 external link Add to cart
PubChem 66778561 external link
Data Source Data ID Price
TRC
D289055 external link Add to cart Please log in.
Data Source Data ID
PubChem 66778561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.199216  H Acceptors
H Donor LogD (pH = 5.5) 3.3736992 
LogD (pH = 7.4) 3.3134453  Log P 3.3748882 
Molar Refractivity 89.4303 cm3 Polarizability 33.844112 Å3
Polar Surface Area 71.45 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 - D289055 external link
4-O-Des(difluoromethyl) Roflumilast is an impurity in the preparation of Roflumilast (R639700).

REFERENCES

REFERENCES

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  • • Antoni, G. et al.: Synth. Appl. Isotop. Lab. Comp. Proc. Int. Symp., 7, 375 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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