CAS No.99010-09-0,N4-(2-METHYLPROPYL)-3,4-QUINOLINEDIAMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	99010-09-0
Name:	N4-(2-METHYLPROPYL)-3,4-QUINOLINEDIAMINE

Formula:	C₁₃H₁₇N₃
Molecular Weight:	215.298
Synonyms:	3-Amino-4-(isobutylamino)quinoline;4-Isobutylamino-3-aminoquinoline;N'-(2-Methylpropyl)quinoline-3,4-diamine;
EINECS:	1592732-453-0
Density:	1.142 g/cm³
Melting Point:	98-100 °C(Solv: ethyl acetate (141-78-6))
Boiling Point:	379.6 °C at 760 mmHg
Flash Point:	183.4 °C
PSA:	50.94000
LogP:	3.53910

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Specification

The IUPAC name of 3,4-Quinolinediamine,N4-(2-methylpropyl)- is 4-N-(2-methylpropyl)quinoline-3,4-diamine. With the CAS registry number 99010-09-0, it is also named as N4-Isobutylquinoline-3,4-diamine. The product's category is Intermediates of Imiquimod. In addition, its molecular formula is C₁₃H₁₇N₃ and its molecular weight is 215.29.

The other characteristics of 3,4-Quinolinediamine,N4-(2-methylpropyl)- can be summarized as: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 18.75; (7)ACD/KOC (pH 5.5): 5.8; (8)ACD/KOC (pH 7.4): 207.32; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 19.37 Å²; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 69.88 cm³; (15)Molar Volume: 188.4 cm³; (16)Polarizability: 27.7×10^-24cm³; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.142 g/cm³; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 62.77 kJ/mol; (21)Boiling Point: 379.6 °C at 760 mmHg; (22)Vapour Pressure: 5.77E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: n1cc(c(c2ccccc12)NCC(C)C)N
(2)InChI: InChI=1/C13H17N3/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14/h3-6,8-9H,7,14H2,1-2H3,(H,15,16)
(3)InChIKey: JFMKIQOIIMSWIM-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C13H17N3/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14/h3-6,8-9H,7,14H2,1-2H3,(H,15,16)
(5)Std. InChIKey: JFMKIQOIIMSWIM-UHFFFAOYSA-N