Home > Compound List > Compound details
76079-45-3 molecular structure
click picture or here to close

(1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ChemBase ID: 137692
Molecular Formular: C22H20N2O2
Molecular Mass: 344.4064
Monoisotopic Mass: 344.15247789
SMILES and InChIs

SMILES:
c1cc(ccc1Cc1ccc(cc1)N1C(=O)C2[C@@H]3C[C@H](C2C1=O)C=C3)N
Canonical SMILES:
O=C1C2[C@@H]3C=C[C@H](C2C(=O)N1c1ccc(cc1)Cc1ccc(cc1)N)C3
InChI:
InChI=1S/C22H20N2O2/c23-17-7-1-13(2-8-17)11-14-3-9-18(10-4-14)24-21(25)19-15-5-6-16(12-15)20(19)22(24)26/h1-10,15-16,19-20H,11-12,23H2/t15-,16+,19?,20?
InChIKey:
SXKBQLZMICXHNV-BANKROOTSA-N

Cite this record

CBID:137692 http://www.chembase.cn/molecule-137692.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
IUPAC Traditional name
(1R,7S)-4-{4-[(4-aminophenyl)methyl]phenyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Synonyms
N-[4-(4-Aminobenzyl)phenyl]-5-norbornene-2,3-dicarboximide
N-[4-(4-氨基苄基)苯基]-5-降冰片烯-2,3-二甲酰亚胺
CAS Number
76079-45-3
MDL Number
MFCD00167752
PubChem SID
24861516
162231954
PubChem CID
71310070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
347620 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.111391  H Acceptors
H Donor LogD (pH = 5.5) 2.9324548 
LogD (pH = 7.4) 2.9657948  Log P 2.966237 
Molar Refractivity 101.7527 cm3 Polarizability 38.235756 Å3
Polar Surface Area 63.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191-193 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C22H20N2O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle