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155050-17-2 molecular structure
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(3R)-3-amino-3-(pyridin-3-yl)propanoic acid

ChemBase ID: 812784
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1cnccc1)N)O
Canonical SMILES:
OC(=O)C[C@H](c1cccnc1)N
InChI:
InChI=1S/C8H10N2O2/c9-7(4-8(11)12)6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m1/s1
InChIKey:
QOTCEJINJFHMLO-SSDOTTSWSA-N

Cite this record

CBID:812784 http://www.chembase.cn/molecule-812784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-amino-3-(pyridin-3-yl)propanoic acid
IUPAC Traditional name
(3R)-3-amino-3-(pyridin-3-yl)propanoic acid
Synonyms
(R)-3-AMINO-3-(3-PYRIDYL)-PROPIONIC ACID
CAS Number
155050-17-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33470 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33470 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5773697  H Acceptors
H Donor LogD (pH = 5.5) -2.6108284 
LogD (pH = 7.4) -2.6094797  Log P -2.607723 
Molar Refractivity 42.8287 cm3 Polarizability 17.004057 Å3
Polar Surface Area 76.21 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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