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1350738-87-2 molecular structure
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7-bromo-3,4-dihydro-2H-1,4-benzoxazine hydrochloride

ChemBase ID: 70390
Molecular Formular: C8H9BrClNO
Molecular Mass: 250.52016
Monoisotopic Mass: 248.95560359
SMILES and InChIs

SMILES:
O1c2c(NCC1)ccc(c2)Br.Cl
Canonical SMILES:
Brc1ccc2c(c1)OCCN2.Cl
InChI:
InChI=1S/C8H8BrNO.ClH/c9-6-1-2-7-8(5-6)11-4-3-10-7;/h1-2,5,10H,3-4H2;1H
InChIKey:
QPJKEPXQSCQPEN-UHFFFAOYSA-N

Cite this record

CBID:70390 http://www.chembase.cn/molecule-70390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-3,4-dihydro-2H-1,4-benzoxazine hydrochloride
IUPAC Traditional name
7-bromo-3,4-dihydro-2H-1,4-benzoxazine hydrochloride
Synonyms
7-Bromo-3,4-dihydro-2H-benzo-[b][1,4]oxazine hydrochloride
7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine hydrochloride
CAS Number
1350738-87-2
MDL Number
MFCD20278295
PubChem SID
162036109
PubChem CID
56965755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.937746  H Acceptors
H Donor LogD (pH = 5.5) 1.858607 
LogD (pH = 7.4) 1.8852301  Log P 1.8855803 
Molar Refractivity 48.3688 cm3 Polarizability 17.940224 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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