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85732-37-2 molecular structure
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1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride

ChemBase ID: 288985
Molecular Formular: C12H15ClN2O2
Molecular Mass: 254.7127
Monoisotopic Mass: 254.08220541
SMILES and InChIs

SMILES:
O=C1OC2(CCNCC2)c2ccccc2N1.Cl
Canonical SMILES:
O=C1Nc2ccccc2C2(O1)CCNCC2.Cl
InChI:
InChI=1S/C12H14N2O2.ClH/c15-11-14-10-4-2-1-3-9(10)12(16-11)5-7-13-8-6-12;/h1-4,13H,5-8H2,(H,14,15);1H
InChIKey:
QNADLUDHFUAJIK-UHFFFAOYSA-N

Cite this record

CBID:288985 http://www.chembase.cn/molecule-288985.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
IUPAC Traditional name
1H-spiro[3,1-benzoxazine-4,4'-piperidine]-2-one hydrochloride
Synonyms
Spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one hydrochloride
CAS Number
85732-37-2
MDL Number
MFCD20921943
PubChem SID
180674516
PubChem CID
13050640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215856 Please log in.
Data Source Data ID
PubChem 13050640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.703364  H Acceptors
H Donor LogD (pH = 5.5) -2.0428205 
LogD (pH = 7.4) -1.0644546  Log P 1.1490015 
Molar Refractivity 61.1452 cm3 Polarizability 23.328829 Å3
Polar Surface Area 50.36 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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