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137281-39-1 molecular structure
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4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid

ChemBase ID: 160016
Molecular Formular: C15H14N4O3
Molecular Mass: 298.29666
Monoisotopic Mass: 298.10659033
SMILES and InChIs

SMILES:
c1([nH]c(=O)c2c(n1)[nH]cc2CCc1ccc(cc1)C(=O)O)N
Canonical SMILES:
Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKey:
AIZPFZIKHIJCQX-UHFFFAOYSA-N

Cite this record

CBID:160016 http://www.chembase.cn/molecule-160016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid
IUPAC Traditional name
4-(2-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid
Synonyms
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid
4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid
CAS Number
137281-39-1
PubChem SID
162254151
PubChem CID
9796279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A604905 external link Add to cart
PubChem 9796279 external link
Data Source Data ID Price
TRC
A604905 external link Add to cart Please log in.
Data Source Data ID
PubChem 9796279 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.482305  H Acceptors
H Donor LogD (pH = 5.5) 0.5989975 
LogD (pH = 7.4) -1.1191854  Log P 1.3583903 
Molar Refractivity 81.7952 cm3 Polarizability 29.342272 Å3
Polar Surface Area 120.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol (Sparingly) expand Show data source
Apperance
Pale Pink Solid expand Show data source
Melting Point
>270°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A604905 external link
Pemetrexed intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Taylor, E., et al.: J. Med. Chem., 35, 4450 (1992)
  • • Shih, C., et al.: Cancer Res., 57, 1116 (1992)
  • • Yan, X., et al.: J. Mol. Biol., 266, 1043 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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