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1018978-90-9 molecular structure
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(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808727
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C1COc2ccc(cc2[C@H]1N)OC
Canonical SMILES:
COc1ccc2c(c1)[C@@H](N)CCO2
InChI:
InChI=1S/C10H13NO2/c1-12-7-2-3-10-8(6-7)9(11)4-5-13-10/h2-3,6,9H,4-5,11H2,1H3/t9-/m0/s1
InChIKey:
APTWFKUWDZQXHL-VIFPVBQESA-N

Cite this record

CBID:808727 http://www.chembase.cn/molecule-808727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4S)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(S)-6-METHOXYCHROMAN-4-AMINE
CAS Number
1018978-90-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26920 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26920 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1945736  LogD (pH = 7.4) -0.9456802 
Log P 0.7318736  Molar Refractivity 50.0244 cm3
Polarizability 19.836372 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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