Home > Compound List > Compound details
MFCD08458909 molecular structure
click picture or here to close

(4S)-3,4-dihydro-2H-1-benzopyran-4-ol

ChemBase ID: 270615
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
c12c(OCC[C@@H]1O)cccc2
Canonical SMILES:
O[C@H]1CCOc2c1cccc2
InChI:
InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2/t8-/m0/s1
InChIKey:
MGSHXMOLUWTMGP-QMMMGPOBSA-N

Cite this record

CBID:270615 http://www.chembase.cn/molecule-270615.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-3,4-dihydro-2H-1-benzopyran-4-ol
IUPAC Traditional name
(4S)-3,4-dihydro-2H-1-benzopyran-4-ol
Synonyms
(4S)-3,4-dihydro-2H-1-benzopyran-4-ol
MDL Number
MFCD08458909
PubChem SID
164326525
PubChem CID
7058027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69614 external link Add to cart Please log in.
Data Source Data ID
PubChem 7058027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.162217  H Acceptors
H Donor LogD (pH = 5.5) 0.99642664 
LogD (pH = 7.4) 0.9964266  Log P 0.99642664 
Molar Refractivity 41.9037 cm3 Polarizability 16.410896 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle