Home > Compound List > Compound details
744219-44-1 molecular structure
click picture or here to close

tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate

ChemBase ID: 288160
Molecular Formular: C16H21IN4O2
Molecular Mass: 428.26801
Monoisotopic Mass: 428.07092393
SMILES and InChIs

SMILES:
O=C(N1CCN(c2cc3c(cc2)c(I)n[nH]3)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ccc2c(c1)[nH]nc2I)OC(C)(C)C
InChI:
InChI=1S/C16H21IN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)11-4-5-12-13(10-11)18-19-14(12)17/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKey:
PPEIKYPYQKCFHI-UHFFFAOYSA-N

Cite this record

CBID:288160 http://www.chembase.cn/molecule-288160.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(3-iodo-1H-indazol-6-yl)piperazine-1-carboxylate
CAS Number
744219-44-1
PubChem SID
180673691
PubChem CID
44242963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD168579 Please log in.
Data Source Data ID
PubChem 44242963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.613219  H Acceptors
H Donor LogD (pH = 5.5) 3.112647 
LogD (pH = 7.4) 3.1131418  Log P 3.1131485 
Molar Refractivity 99.3228 cm3 Polarizability 38.697758 Å3
Polar Surface Area 61.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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