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754958-74-2 molecular structure
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8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 266926
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
c12c(OCCC1N)c(ccc2)C
Canonical SMILES:
NC1CCOc2c1cccc2C
InChI:
InChI=1S/C10H13NO/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-4,9H,5-6,11H2,1H3
InChIKey:
MREWRJVSLAQYFQ-UHFFFAOYSA-N

Cite this record

CBID:266926 http://www.chembase.cn/molecule-266926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
CAS Number
754958-74-2
MDL Number
MFCD07374028
PubChem SID
164322836
PubChem CID
16244408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16244408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5483192  LogD (pH = 7.4) -0.39398277 
Log P 1.4029663  Molar Refractivity 48.6024 cm3
Polarizability 19.09624 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.457 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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