Home > Compound List > Compound details
164226013 molecular structure
click picture or here to close

N-(4-{9H-pyrido[3,4-b]indol-9-yl}(2H4)phenyl)hydroxylamine

ChemBase ID: 170103
Molecular Formular: C17H13N3O
Molecular Mass: 275.30462
Monoisotopic Mass: 275.10586205
SMILES and InChIs

SMILES:
c12c(n(c3c1ccnc3)c1ccc(cc1)NO)cccc2
Canonical SMILES:
ONc1ccc(cc1)n1c2ccccc2c2c1cncc2
InChI:
InChI=1S/C17H13N3O/c21-19-12-5-7-13(8-6-12)20-16-4-2-1-3-14(16)15-9-10-18-11-17(15)20/h1-11,19,21H
InChIKey:
LECLBYWFRKFHIQ-UHFFFAOYSA-N

Cite this record

CBID:170103 http://www.chembase.cn/molecule-170103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-{9H-pyrido[3,4-b]indol-9-yl}(2H4)phenyl)hydroxylamine
IUPAC Traditional name
N-(4-{pyrido[3,4-b]indol-9-yl}(2H4)phenyl)hydroxylamine
Synonyms
Hydroxyaminophenylnorharman-d4
N-Hydroxy-4-(9H-pyrido[3,4-b]indol-9-yl)benzenamine-d4
9-(4'-Hydroxyaminophenyl)-9H-pyrido[3,4-b]indole-d4
PubChem SID
164226013
PubChem CID
46781719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H795002 external link Add to cart
PubChem 46781719 external link
Data Source Data ID Price
TRC
H795002 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.180909  H Acceptors
H Donor LogD (pH = 5.5) 1.7786173 
LogD (pH = 7.4) 1.9104612  Log P 1.9125 
Molar Refractivity 93.2961 cm3 Polarizability 34.339066 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H795002 external link
A labelled N-hydroxy metabolite of APNH (aminophenylnorharman). A mutagenic compound.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Totsuka, Y., et al.: Carcinogenesis, 19, 11, 1995 (1998)
  • • Sone, H., et al.: Cancer Res., 60, 5080 (1998)
  • • Kawamori, T., et al.: Cancer Lett.,163, 157 (1998)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle