2-Amino-6-bromomethyl-4(1H)-pteridinone Hydrobromide - CAS 59212-10-1

Catalog:	BB074976
Product Name:	2-Amino-6-bromomethyl-4(1H)-pteridinone Hydrobromide
CAS:	59212-10-1
Synonyms:	2-Amino-6-(bromomethyl)pteridin-4(8H)-one Hydrobromide

Technical Data

IUPAC Name:	2-amino-6-(bromomethyl)-3H-pteridin-4-onehydrobromide
Description:	2-Amino-6-bromomethyl-4(1H)-pteridinone Hydrobromide is a useful intermediate for the synthesis of methotrexate used in the treatment of cancers and other related diseases.
Molecular Weight:	256.06 + (80.91)
Molecular Formula:	C7H6BrN5O(HBr)
Canonical SMILES:	C1=C(N=C2C(=O)NC(=NC2=N1)N)CBr.Br
InChI:	InChI=1S/C7H6BrN5O.BrH/c8-1-3-2-10-5-4(11-3)6(14)13-7(9)12-5/h2H,1H2,(H3,9,10,12,13,14)1H
InChI Key:	BGELRNOEUFVLPF-UHFFFAOYSA-N
Solubility:	Aqueous Acid (Slightly), Aqueous Base (Slightly, Heated), DMSO (Slightly)
Appearance:	Dark Green to Very Dark Grey Solid
Storage:	-20°C, Inert atmosphere, Light sensitive
References:	Montgomery, J. A., et al. Chem. Biol. Pteridines, Proc. Int. Symp., 5th, 485 (1975).

Complexity:	281
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	336.89969
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	334.90174
Rotatable Bond Count:	1
Topological Polar Surface Area:	93.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0