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503188-05-4 molecular structure
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(3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile

ChemBase ID: 799176
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
C(#N)C[C@@H](c1cnccc1)O
Canonical SMILES:
N#CC[C@@H](c1cccnc1)O
InChI:
InChI=1S/C8H8N2O/c9-4-3-8(11)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3H2/t8-/m0/s1
InChIKey:
IQSUQNWWGUZNBY-QMMMGPOBSA-N

Cite this record

CBID:799176 http://www.chembase.cn/molecule-799176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile
IUPAC Traditional name
(3S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile
Synonyms
(S)-3-hydroxy-3-(pyridin-3-yl)propanenitrile
CAS Number
503188-05-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13448 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13448 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.573243  H Acceptors
H Donor LogD (pH = 5.5) -0.23568775 
LogD (pH = 7.4) -0.17983767  Log P -0.1790644 
Molar Refractivity 40.1505 cm3 Polarizability 15.414684 Å3
Polar Surface Area 56.91 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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