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112055-80-8 molecular structure
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4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid

ChemBase ID: 52717
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
c1cnc(cc1CC(N)C(=O)O)C(=O)O
Canonical SMILES:
NC(C(=O)O)Cc1ccnc(c1)C(=O)O
InChI:
InChI=1S/C9H10N2O4/c10-6(8(12)13)3-5-1-2-11-7(4-5)9(14)15/h1-2,4,6H,3,10H2,(H,12,13)(H,14,15)
InChIKey:
USFHLIQFEUPHHD-UHFFFAOYSA-N

Cite this record

CBID:52717 http://www.chembase.cn/molecule-52717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid
IUPAC Traditional name
4-(2-amino-2-carboxyethyl)pyridine-2-carboxylic acid
Synonyms
3-(4-(2-Carboxy)-pyridyl)-L-alanine
CAS Number
112055-80-8
MDL Number
MFCD16657015
PubChem SID
162057480
PubChem CID
13817912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13817912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.52811706  H Acceptors
H Donor LogD (pH = 5.5) -4.809867 
LogD (pH = 7.4) -5.7209597  Log P -4.680153 
Molar Refractivity 49.8436 cm3 Polarizability 19.446215 Å3
Polar Surface Area 113.51 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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