Home > Compound List > Compound details
40848-53-1 molecular structure
click picture or here to close

1-benzyl-4-chlorophthalazine

ChemBase ID: 121726
Molecular Formular: C15H11ClN2
Molecular Mass: 254.71424
Monoisotopic Mass: 254.06107604
SMILES and InChIs

SMILES:
n1nc(c2c(c1Cc1ccccc1)cccc2)Cl
Canonical SMILES:
Clc1nnc(c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C15H11ClN2/c16-15-13-9-5-4-8-12(13)14(17-18-15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
COIJTZLLJUXFNV-UHFFFAOYSA-N

Cite this record

CBID:121726 http://www.chembase.cn/molecule-121726.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-chlorophthalazine
IUPAC Traditional name
1-benzyl-4-chlorophthalazine
Synonyms
1-benzyl-4-chlorophthalazine
1-Benzyl-4-chlorophthalazine
1-苄基-4-氯酞嗪
CAS Number
40848-53-1
MDL Number
MFCD00172387
PubChem SID
162216079
PubChem CID
6404566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6404566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5551922  LogD (pH = 7.4) 3.5552118 
Log P 3.555212  Molar Refractivity 75.3941 cm3
Polarizability 29.394703 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.371 expand Show data source
TSCA Listed
expand Show data source
Purity
95% 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