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23853-09-0 molecular structure
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methyl 4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoate

ChemBase ID: 165363
Molecular Formular: C16H17N7O2
Molecular Mass: 339.35188
Monoisotopic Mass: 339.14437282
SMILES and InChIs

SMILES:
c1(nc(nc2c1nc(cn2)CN(c1ccc(cc1)C(=O)OC)C)N)N
Canonical SMILES:
COC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
InChI:
InChI=1S/C16H17N7O2/c1-23(11-5-3-9(4-6-11)15(24)25-2)8-10-7-19-14-12(20-10)13(17)21-16(18)22-14/h3-7H,8H2,1-2H3,(H4,17,18,19,21,22)
InChIKey:
FBFNJDZYIIOJMK-UHFFFAOYSA-N

Cite this record

CBID:165363 http://www.chembase.cn/molecule-165363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoate
IUPAC Traditional name
methyl 4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoate
Synonyms
4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoic Acid Methyl Ester
Methyl 4-Amino-4-deoxy-10-methyl Pteroate
NSC 133722
DAMPA Methyl Ester
CAS Number
23853-09-0
PubChem SID
162259496
PubChem CID
281163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D136525 external link Add to cart
PubChem 281163 external link
Data Source Data ID Price
TRC
D136525 external link Add to cart Please log in.
Data Source Data ID
PubChem 281163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.865532  H Acceptors
H Donor LogD (pH = 5.5) 1.2333426 
LogD (pH = 7.4) 1.233429  Log P 1.23343 
Molar Refractivity 95.8921 cm3 Polarizability 34.73571 Å3
Polar Surface Area 133.14 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
Apperance
Yellow Solid expand Show data source
Melting Point
.250°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 - D136525 external link
A Methotrexate analog with altered ester group.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Homma, A., et al.: Bioorg. Med. Chem., 17, 4647 (2009)
  • • Banjanac, M., et al.: Food Technol. Biotechnol., 47, 236 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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