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82756-71-6 molecular structure
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methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride

ChemBase ID: 236776
Molecular Formular: C10H12ClNO3
Molecular Mass: 229.66018
Monoisotopic Mass: 229.05057093
SMILES and InChIs

SMILES:
C1(Oc2c(NC1)cccc2)C(=O)OC.Cl
Canonical SMILES:
COC(=O)C1CNc2c(O1)cccc2.Cl
InChI:
InChI=1S/C10H11NO3.ClH/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9;/h2-5,9,11H,6H2,1H3;1H
InChIKey:
XIRKMYLCSJDQQE-UHFFFAOYSA-N

Cite this record

CBID:236776 http://www.chembase.cn/molecule-236776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride
IUPAC Traditional name
methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride
Synonyms
methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride
CAS Number
82756-71-6
MDL Number
MFCD07308563
PubChem SID
164292686
PubChem CID
16244797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10451 external link Add to cart Please log in.
Data Source Data ID
PubChem 16244797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.117683  H Acceptors
H Donor LogD (pH = 5.5) 0.9379334 
LogD (pH = 7.4) 0.9524728  Log P 0.9526614 
Molar Refractivity 51.345 cm3 Polarizability 19.572811 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
200 - 202°C expand Show data source
Hydrophobicity(logP)
1.186 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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