Name: 6-(Bromomethyl)-2,4-pteridinediamine
SKU: 59368-16-0

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Basic Information

Molecular Structure:
CAS No.:	59368-16-0
Name:	6-(Bromomethyl)-2,4-pteridinediamine
Article Data:	17

Formula:	C₇H₇BrN₆
Molecular Weight:	255.077
Synonyms:	6-(bromomethyl)pteridine-2,4-diamine;6-Bromomethyl-2,4-pteridinediamine;
EINECS:	1592732-453-0
Density:	1.954 g/cm³
Melting Point:	168-170 °C
Boiling Point:	520.7 °C at 760 mmHg
Flash Point:	268.7 °C
PSA:	103.60000
LogP:	1.64150

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Specification

The 2, 4-Pteridinediamine, 6-(bromomethyl)-, with the CAS registry number of 59368-16-0, is also known as 6-Bromomethyl-2, 4-pteridinediamine. This chemical's molecular formula is C₇H₇BrN₆ and molecular weight is 255.0747. What's more, its IUPAC name is 6-(Bromomethyl)pteridine-2, 4-diamine.

Physical properties about 2, 4-Pteridinediamine, 6-(bromomethyl)- are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.41; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 37.54; (8)ACD/KOC (pH 7.4): 42.72; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.04 Å²; (13)Index of Refraction: 1.835; (14)Molar Refractivity: 57.58 cm³; (15)Molar Volume: 130.4 cm³; (16)Surface Tension: 116 dyne/cm; (17)Density: 1.954 g/cm³; (18)Flash Point: 268.7 °C; (19)Enthalpy of Vaporization: 79.37 kJ/mol; (20)Boiling Point: 520.7 °C at 760 mmHg; (21)Vapour Pressure: 6.08E-11 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 3-Bromo-2-oxo-propionaldehyde oxime with Pyrimidine-2, 4, 5, 6-tetraamine; dihydrobromide by heating. The reaction needs solvent Methanol. The reaction time is 2 hours. The yield is about 88 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Diethyl-N-{4-[(2, 4-diamino-6-pteridinyl)methyl]-N-methylaminobenzoyl}-β-phenylglutamat. The reaction needs solvent N, N-Dimethyl-acetamide. This reaction needs two steps, the reaction conditions are 1.)50 to 55 °C, 4 h; 2.)25 °C, 17 h. The yield is about 85 %.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1nc2c(nc1)nc(nc2N)N
(2) InChI: InChI=1/C7H7BrN6/c8-1-3-2-11-6-4(12-3)5(9)13-7(10)14-6/h2H,1H2,(H4,9,10,11,13,14)
(3) InChIKey: MJRBZALCJHZGKR-UHFFFAOYAK