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1035093-81-2 molecular structure
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(4S)-3,4-dihydro-2H-1-benzopyran-4-amine

ChemBase ID: 811256
Molecular Formular: C9H11NO
Molecular Mass: 149.18974
Monoisotopic Mass: 149.08406398
SMILES and InChIs

SMILES:
N[C@H]1CCOc2ccccc12
Canonical SMILES:
N[C@H]1CCOc2c1cccc2
InChI:
InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m0/s1
InChIKey:
LCOFMNJNNXWKOC-QMMMGPOBSA-N

Cite this record

CBID:811256 http://www.chembase.cn/molecule-811256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-3,4-dihydro-2H-1-benzopyran-4-amine
IUPAC Traditional name
(4S)-3,4-dihydro-2H-1-benzopyran-4-amine
Synonyms
(S)-CHROMAN-4-YLAMINE
CAS Number
1035093-81-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30440 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30440 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) -2.0529904  LogD (pH = 7.4) -0.86216843 
Log P 0.88954484  Molar Refractivity 43.5612 cm3
Polarizability 17.329132 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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