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51939-71-0 molecular structure
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3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

ChemBase ID: 101902
Molecular Formular: C10H10O3
Molecular Mass: 178.1846
Monoisotopic Mass: 178.06299418
SMILES and InChIs

SMILES:
O1C(C(=O)O)CCc2c1cccc2
Canonical SMILES:
OC(=O)C1CCc2c(O1)cccc2
InChI:
InChI=1S/C10H10O3/c11-10(12)9-6-5-7-3-1-2-4-8(7)13-9/h1-4,9H,5-6H2,(H,11,12)
InChIKey:
SFLFCQJQOIZMHF-UHFFFAOYSA-N

Cite this record

CBID:101902 http://www.chembase.cn/molecule-101902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
IUPAC Traditional name
chroman-2-carboxylic acid
Synonyms
chromane-2-carboxylic acid
CAS Number
51939-71-0
MDL Number
MFCD00044719
PubChem SID
162088121
PubChem CID
2723665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6575685  H Acceptors
H Donor LogD (pH = 5.5) 0.1501792 
LogD (pH = 7.4) -1.3321017  Log P 1.9899713 
Molar Refractivity 46.2617 cm3 Polarizability 18.167995 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
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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