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1213596-97-4 molecular structure
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(4S)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 808691
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
N[C@H]1CCOc2c(cccc12)C
Canonical SMILES:
N[C@H]1CCOc2c1cccc2C
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/t9-/m0/s1
InChIKey:
MREWRJVSLAQYFQ-VIFPVBQESA-N

Cite this record

CBID:808691 http://www.chembase.cn/molecule-808691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4S)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(S)-8-METHYL-CHROMAN-4-YLAMINE
CAS Number
1213596-97-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26879 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26879 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) -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

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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