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1057318-86-1 molecular structure
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2-[(carboxymethyl)amino]pyridine-3-carboxylic acid

ChemBase ID: 163769
Molecular Formular: C8H8N2O4
Molecular Mass: 196.16012
Monoisotopic Mass: 196.04840675
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(=O)O)NCC(=O)O
Canonical SMILES:
OC(=O)CNc1ncccc1C(=O)O
InChI:
InChI=1S/C8H8N2O4/c11-6(12)4-10-7-5(8(13)14)2-1-3-9-7/h1-3H,4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey:
MDSRHBADBKMQPI-UHFFFAOYSA-N

Cite this record

CBID:163769 http://www.chembase.cn/molecule-163769.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)amino]pyridine-3-carboxylic acid
IUPAC Traditional name
2-[(carboxymethyl)amino]pyridine-3-carboxylic acid
Synonyms
2-[(Carboxymethyl)amino]-3-pyridinecarboxylic Acid
2-(Carboxymethylamino) Nicotinic Acid
CAS Number
1057318-86-1
PubChem SID
162257904
PubChem CID
59593329

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C178735 external link Add to cart
PubChem 59593329 external link
Data Source Data ID Price
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C178735 external link Add to cart Please log in.
Data Source Data ID
PubChem 59593329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.363156  H Acceptors
H Donor LogD (pH = 5.5) -3.4033084 
LogD (pH = 7.4) -5.214798  Log P -1.2129555 
Molar Refractivity 47.7492 cm3 Polarizability 17.276024 Å3
Polar Surface Area 99.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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