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119-24-4 molecular structure
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4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}benzoic acid

ChemBase ID: 177107
Molecular Formular: C14H12N6O3
Molecular Mass: 312.28348
Monoisotopic Mass: 312.09708827
SMILES and InChIs

SMILES:
n1c(nc2c(c1=O)nc(c[nH]2)CNc1ccc(cc1)C(=O)O)N
Canonical SMILES:
Nc1nc(=O)c2c(n1)[nH]cc(n2)CNc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKey:
JOAQINSXLLMRCV-UHFFFAOYSA-N

Cite this record

CBID:177107 http://www.chembase.cn/molecule-177107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}benzoic acid
IUPAC Traditional name
4-{[(2-amino-4-oxo-8H-pteridin-6-yl)methyl]amino}benzoic acid
Synonyms
4-[[(2-Amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoic Acid
NSC 14972
Pyrofolic acid
p-[(2-Amino-4-hydroxy-6-pteridylmethyl)amino]benzoic Acid
Pteroic Acid
CAS Number
119-24-4
PubChem SID
164233017
PubChem CID
95054

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P840110 external link Add to cart
PubChem 95054 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 95054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7224073  H Acceptors
H Donor LogD (pH = 5.5) -1.2133107 
LogD (pH = 7.4) -3.0109398  Log P -0.36684114 
Molar Refractivity 82.6765 cm3 Polarizability 29.62583 Å3
Polar Surface Area 141.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - P840110 external link
Pteroic Acid is a constituent as well as a degradation product of Folid Acid (F680300) formed via anzymatic hydrolysis. has been shown to activate the glutamylation of methotrexate by folylpolyglutamate synthetase.

REFERENCES

REFERENCES

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  • • Vickers, P.J. et al.: Can. J. Biochem. Cell Biol., 63, 777 (1985): Tafolla, W.H. et al.: J. Pharmac. Sci., 70, 1273 (1981)
  • • Iwai, K. et al.: J. Butrit. Sci. Vitaminol., 23, 95 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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