Home > Compound List > Compound details
342899-35-8 molecular structure
click picture or here to close

1-(3-amino-2-chloropyridin-4-yl)ethan-1-one

ChemBase ID: 813341
Molecular Formular: C7H7ClN2O
Molecular Mass: 170.59628
Monoisotopic Mass: 170.02469053
SMILES and InChIs

SMILES:
C(=O)(C)c1c(c(ncc1)Cl)N
Canonical SMILES:
CC(=O)c1ccnc(c1N)Cl
InChI:
InChI=1S/C7H7ClN2O/c1-4(11)5-2-3-10-7(8)6(5)9/h2-3H,9H2,1H3
InChIKey:
ILNWFHDCOPCVDZ-UHFFFAOYSA-N

Cite this record

CBID:813341 http://www.chembase.cn/molecule-813341.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-amino-2-chloropyridin-4-yl)ethan-1-one
IUPAC Traditional name
1-(3-amino-2-chloropyridin-4-yl)ethanone
Synonyms
1-(3-AMINO-2-CHLOROPYRIDIN-4-YL)ETHANONE
CAS Number
342899-35-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34740 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34740 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.829525  H Acceptors
H Donor LogD (pH = 5.5) 0.9585165 
LogD (pH = 7.4) 0.9585168  Log P 0.95851684 
Molar Refractivity 44.8704 cm3 Polarizability 16.289988 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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