Home > Compound List > Compound details
58052-51-0 molecular structure
click picture or here to close

2,3-bis(pyridin-2-yl)butane-2,3-diol

ChemBase ID: 137280
Molecular Formular: C14H16N2O2
Molecular Mass: 244.28904
Monoisotopic Mass: 244.12117776
SMILES and InChIs

SMILES:
CC(c1ccccn1)(C(C)(c1ccccn1)O)O
Canonical SMILES:
CC(C(c1ccccn1)(O)C)(c1ccccn1)O
InChI:
InChI=1S/C14H16N2O2/c1-13(17,11-7-3-5-9-15-11)14(2,18)12-8-4-6-10-16-12/h3-10,17-18H,1-2H3
InChIKey:
RUJGNUFYBYBFFP-UHFFFAOYSA-N

Cite this record

CBID:137280 http://www.chembase.cn/molecule-137280.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-bis(pyridin-2-yl)butane-2,3-diol
IUPAC Traditional name
2,3-bis(pyridin-2-yl)butane-2,3-diol
Synonyms
2,3-Di(2-pyridyl)-2,3-butanediol
2,3-二(2-吡啶基)-2,3-丁二醇
CAS Number
58052-51-0
MDL Number
MFCD00010104
Beilstein Number
201001
PubChem SID
162231544
PubChem CID
579625

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
269441 external link Add to cart Please log in.
Data Source Data ID
PubChem 579625 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.085277  H Acceptors
H Donor LogD (pH = 5.5) 1.1892734 
LogD (pH = 7.4) 1.2564079  Log P 1.2573104 
Molar Refractivity 67.3378 cm3 Polarizability 26.718044 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-113 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C14H16N2O2 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