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17470-24-5 molecular structure
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2-amino-3-(pyridin-3-yl)propanoic acid

ChemBase ID: 70981
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
C(=O)(C(Cc1cnccc1)N)O
Canonical SMILES:
OC(=O)C(Cc1cccnc1)N
InChI:
InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)
InChIKey:
DFZVZEMNPGABKO-UHFFFAOYSA-N

Cite this record

CBID:70981 http://www.chembase.cn/molecule-70981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(pyridin-3-yl)propanoic acid
IUPAC Traditional name
2-amino-3-(pyridin-3-yl)propanoic acid
Synonyms
2-Amino-3-(pyridin-3-yl)propanoic acid
CAS Number
17470-24-5
MDL Number
MFCD02259525
PubChem SID
162036689
PubChem CID
314100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 314100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7772903  H Acceptors
H Donor LogD (pH = 5.5) -2.4048216 
LogD (pH = 7.4) -2.4068496  Log P -2.4033532 
Molar Refractivity 42.9594 cm3 Polarizability 17.006207 Å3
Polar Surface Area 76.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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