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54656-96-1 molecular structure
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(1S)-1-(pyridin-4-yl)ethan-1-ol

ChemBase ID: 150603
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
C[C@@H](c1ccncc1)O
Canonical SMILES:
C[C@@H](c1ccncc1)O
InChI:
InChI=1S/C7H9NO/c1-6(9)7-2-4-8-5-3-7/h2-6,9H,1H3/t6-/m0/s1
InChIKey:
HVOAMIOKNARIMR-LURJTMIESA-N

Cite this record

CBID:150603 http://www.chembase.cn/molecule-150603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(pyridin-4-yl)ethan-1-ol
IUPAC Traditional name
(1S)-1-(pyridin-4-yl)ethanol
Synonyms
(S)-(-)-1-(4-Pyridyl)ethanol
(S)-(-)-α-Methyl-4-pyridinemethanol
(1S)-1-(pyridin-4-yl)ethan-1-ol
(S)-(-)-1-(4-吡啶基)乙醇
(S)-(-)-α-甲基-4-吡啶甲醇
CAS Number
54656-96-1
MDL Number
MFCD00077866
Beilstein Number
1524527
PubChem SID
162244764
24888061
24868413
PubChem CID
10920507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10920507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.627637  H Acceptors
H Donor LogD (pH = 5.5) 0.30163038 
LogD (pH = 7.4) 0.403289  Log P 0.40479866 
Molar Refractivity 35.1358 cm3 Polarizability 13.722554 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69 °C expand Show data source
67-69 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -56±3°, c = 1% in chloroform expand Show data source
[α]20/D -58°, c = 1 in chloroform expand Show data source
Hydrophobicity(logP)
-0.084 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 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
≥99.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Optical Purity
ee: 98% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C7H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 448540 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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