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112904-73-1 molecular structure
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8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

ChemBase ID: 269959
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
O1c2c(CC(C1)N)cccc2OC
Canonical SMILES:
COc1cccc2c1OCC(C2)N
InChI:
InChI=1S/C10H13NO2/c1-12-9-4-2-3-7-5-8(11)6-13-10(7)9/h2-4,8H,5-6,11H2,1H3
InChIKey:
YPFAOXHRMCVHOP-UHFFFAOYSA-N

Cite this record

CBID:269959 http://www.chembase.cn/molecule-269959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
IUPAC Traditional name
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
Synonyms
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amine
CAS Number
112904-73-1
MDL Number
MFCD08544307
PubChem SID
164325869
PubChem CID
13928938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13928938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9874204  LogD (pH = 7.4) -0.81889784 
Log P 0.96057504  Molar Refractivity 49.914 cm3
Polarizability 19.765684 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.352 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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