Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-

Molecular Structure of Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (CAS NO.137281-39-1):

Systematic Name: 4-[2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
SMILES: O=C(O)c1ccc(cc1)CCc2cnc3N\C(=N/C(=O)c23)N
InChI: InChI=1/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-UHFFFAOYAO 
Empirical Formula: C₁₅H₁₄N₄O₃
Molecular Weight: 298.2967
Nominal Mass: 298 Da
Average Mass: 298.2967 Da
Monoisotopic Mass: 298.10659 Da 
H bond acceptors: 7
H bond donors: 5
Freely Rotating Bonds: 4
Index of Refraction: 1.746
Molar Refractivity: 77.659 cm³
Molar Volume: 191.311 cm³
Surface Tension: 69.594 dyne/cm
Density: 1.559 g/cm³
Flash Point: 322.223 °C
Enthalpy of Vaporization: 95.15 kJ/mol
Boiling Point: 609.183 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C
Appearance: Pale Pink Solid
Melting Point: >270 °C (dec.)
Product Categories: Organic acids; PEMETREXED DISODIUM; (intermediate of pemetrexed); Various Intermediates; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals

 Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (CAS NO.137281-39-1) is used as pemetrexed intermediate.

 Benzoic acid,4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]- (CAS NO.137281-39-1), its Synonyms are Benzoicacid, 4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-(9CI) ; 1H-Pyrrolo[2,3-d]pyrimidine, benzoic acid deriv. ; 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid .