CAS No.99844-02-7,4-(4-METHOXYPHENYL)PYRIMIDIN-2-AMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	99844-02-7
Name:	4-(4-METHOXYPHENYL)PYRIMIDIN-2-AMINE
Article Data:	6

Formula:	C₁₁H₁₁N₃O
Molecular Weight:	201.228
Synonyms:	Pyrimidine,2-amino-4-(p-methoxyphenyl)- (6CI);
Density:	1.201 g/cm³
Boiling Point:	434 °C at 760 mmHg
Flash Point:	216.3 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	61.03000
LogP:	2.31560

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Specification

The IUPAC name of 2-Amino-4-(4-methoxyphenyl)pyrimidine is 4-(4-methoxyphenyl)pyrimidin-2-amine. With the CAS registry number 99844-02-7, it is also named as 2-Pyrimidinamine,4-(4-methoxyphenyl)-. The product's molecular formula is C₁₁H₁₁N₃O and its molecular weight is 201.22.

The other characteristics of 2-Amino-4-(4-methoxyphenyl)pyrimidine can be summarized as: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.02; (6)ACD/BCF (pH 7.4): 6.28; (7)ACD/KOC (pH 5.5): 124.25; (8)ACD/KOC (pH 7.4): 129.62; (9)H bond acceptors: 4; (10)H bond donors: 2; (11)Freely Rotating Bonds: 2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 57.94 cm³; (14)Molar Volume: 167.4 cm³; (15)Surface Tension: 52.8 dyne/cm; (16)Density: 1.201 g/cm³; (17)Flash Point: 216.3 °C; (18)Enthalpy of Vaporization: 69.01 kJ/mol; (19)Boiling Point: 434 °C at 760 mmHg; (20)Vapour Pressure: 9.8E-08 mmHg at 25 °C.

Preparation of 2-Amino-4-(4-methoxyphenyl)pyrimidine: this chemical can be prepared by 4-Methoxy-benzoyl chloride, ethynyl-trimethyl-silane and Guanidine; hydrochloride.

This reaction needs reagents as (PPh₃)₂PdCl₂, CuI, Et₃N, Na₂CO₃*10H₂O, acetonitrile, methanol and acetonitrile at temperature of 20 °C, the condition is heating, with 2 steps. The reaction time is 1 hour to 14 hours. The yield is 49 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:n2c(c1ccc(OC)cc1)ccnc2N
(2)InChI:InChI=1/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
(3)InChIKey:GHSMJZASRNAUBJ-UHFFFAOYAA
(4)Std. InChI:InChI=1S/C11H11N3O/c1-15-9-4-2-8(3-5-9)10-6-7-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)
(5)Std. InChIKey:GHSMJZASRNAUBJ-UHFFFAOYSA-N