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254889-31-1 molecular structure
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2-cyclopropyl-5-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

ChemBase ID: 170969
Molecular Formular: C15H14N4O2
Molecular Mass: 282.29726
Monoisotopic Mass: 282.11167571
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c(n(c3c1c(cc(n3)O)C)C1CC1)nccc2
Canonical SMILES:
Oc1cc(C)c2c(n1)n(C1CC1)c1ncccc1c(=O)[nH]2
InChI:
InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)
InChIKey:
LFZSOJABLBVGRJ-UHFFFAOYSA-N

Cite this record

CBID:170969 http://www.chembase.cn/molecule-170969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-5-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
IUPAC Traditional name
2-cyclopropyl-5-hydroxy-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Synonyms
5-Cyclopropyl-7-hydroxy-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cycloheptan-11-one
11-Cyclopropyl-5,11-dihydro-4-methyl-1H-dipyrido[3,2-b:2',3'-e][1,4]diazepine-2,6-dione
2-Hydroxy Nevirapine
CAS Number
254889-31-1
PubChem SID
164226879
PubChem CID
10850461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948625 external link Add to cart
PubChem 10850461 external link
Data Source Data ID Price
TRC
H948625 external link Add to cart Please log in.
Data Source Data ID
PubChem 10850461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.274723  H Acceptors
H Donor LogD (pH = 5.5) 2.7752948 
LogD (pH = 7.4) 2.7783225  Log P 2.778935 
Molar Refractivity 79.7764 cm3 Polarizability 28.74348 Å3
Polar Surface Area 78.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
234-237°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948625 external link
A metabolite of Nevirapine (N391275).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rettie, A., et al.: J. Biol. Chem., 263, 13733 (1988)
  • • Lamson, M., et al.: Biopharm. Drug Dispos., 20, 285 (1988)
  • • Guengerich, F., et al.: Chem. Res. Toxicol., 14, 611 (1988)
  • • Lu, W., et al.: Drug Metab. Dispos., 36, 1624 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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