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444806-04-6 molecular structure
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(3S)-3-amino-3-(pyridin-4-yl)propanoic acid

ChemBase ID: 812812
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccncc1)N)O
Canonical SMILES:
N[C@H](c1ccncc1)CC(=O)O
InChI:
InChI=1S/C8H10N2O2/c9-7(5-8(11)12)6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
InChIKey:
HELGKMIKUOPFTO-ZETCQYMHSA-N

Cite this record

CBID:812812 http://www.chembase.cn/molecule-812812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(pyridin-4-yl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(pyridin-4-yl)propanoic acid
Synonyms
(S)-3-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID
CAS Number
444806-04-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33498 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33498 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.566424  H Acceptors
H Donor LogD (pH = 5.5) -2.6107378 
LogD (pH = 7.4) -2.6088374  Log P -2.6074817 
Molar Refractivity 42.8287 cm3 Polarizability 17.00379 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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