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1021-25-6 molecular structure
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1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol

ChemBase ID: 104507
Molecular Formular: C13H17N3O
Molecular Mass: 231.29358
Monoisotopic Mass: 231.13716218
SMILES and InChIs

SMILES:
OC1=NCN(c2ccccc2)C21CCNCC2
Canonical SMILES:
OC1=NCN(C21CCNCC2)c1ccccc1
InChI:
InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
InChIKey:
HTQWGIHCFPWKAS-UHFFFAOYSA-N

Cite this record

CBID:104507 http://www.chembase.cn/molecule-104507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol
IUPAC Traditional name
1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol
Synonyms
1-PHENYL-1,3,8-TRIAZASPIRO-[4,5]DECAN-4-ONE
CAS Number
1021-25-6
EC Number
213-819-5
PubChem SID
162091592
PubChem CID
70556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156210 external link Add to cart Please log in.
Data Source Data ID
PubChem 70556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.242236  H Acceptors
H Donor LogD (pH = 5.5) -1.3814577 
LogD (pH = 7.4) -0.8670841  Log P -0.8517598 
Molar Refractivity 66.8485 cm3 Polarizability 25.590168 Å3
Polar Surface Area 47.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Purity
>90% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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