Home > Compound List > Compound details
2642-98-0 molecular structure
click picture or here to close

chrysen-6-amine

ChemBase ID: 146124
Molecular Formular: C18H13N
Molecular Mass: 243.30252
Monoisotopic Mass: 243.10479942
SMILES and InChIs

SMILES:
c1ccc2c(c1)ccc1c2cc(c2c1cccc2)N
Canonical SMILES:
Nc1cc2c(c3c1cccc3)ccc1c2cccc1
InChI:
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2
InChIKey:
KIVUHCNVDWYUNP-UHFFFAOYSA-N

Cite this record

CBID:146124 http://www.chembase.cn/molecule-146124.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chrysen-6-amine
IUPAC Traditional name
6-aminochrysene
Synonyms
6-Chrysenamine
6-Aminochrysene
7-胺基去乙酰氧基头胞烷酸
6-氨基屈
CAS Number
2642-98-0
EC Number
220-149-7
MDL Number
MFCD00003699
PubChem SID
24890902
162240323
PubChem CID
17534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A47052 external link Add to cart Please log in.
Data Source Data ID
PubChem 17534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.105046  LogD (pH = 7.4) 4.1126523 
Log P 4.11275  Molar Refractivity 80.109 cm3
Polarizability 34.495716 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
209-211 °C(lit.) expand Show data source
RTECS
GC0500000 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C18H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A47052 external link
Packaging
250 mg in glass bottle
Application
Produces tumors in mice.1

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