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921938-80-9 molecular structure
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4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde

ChemBase ID: 76049
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
O1c2c(ncc(c2)C=O)N(CC1)C
Canonical SMILES:
O=Cc1cnc2c(c1)OCCN2C
InChI:
InChI=1S/C9H10N2O2/c1-11-2-3-13-8-4-7(6-12)5-10-9(8)11/h4-6H,2-3H2,1H3
InChIKey:
CVHLHSUUCRUZHB-UHFFFAOYSA-N

Cite this record

CBID:76049 http://www.chembase.cn/molecule-76049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
IUPAC Traditional name
4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
Synonyms
4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde
3,4-Dihydro-7-formyl-4-methyl-2H-pyrido[3,2-b][1,4]oxazine
3,4-Dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxaldehyde 95%
CAS Number
921938-80-9
MDL Number
MFCD09817506
PubChem SID
162040967
PubChem CID
24229647

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229647 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.75813025  LogD (pH = 7.4) 0.8402191 
Log P 0.8413809  Molar Refractivity 49.7214 cm3
Polarizability 17.964565 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-94°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Store under Argon 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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