-
Name
IFLAB-BB F2124-0088
- EINECS
- CAS No. 195252-56-3
- Article Data6
- CAS DataBase
- Density 1.309 g/cm3
- Solubility
- Melting Point
- Formula C7H11ClN4
- Boiling Point 340.8 °C at 760 mmHg
- Molecular Weight 186.64
- Flash Point 159.9 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Amino-6-chloro-4-(propylamino)pyrimidine;
- PSA 63.83000
- LogP 2.18830
4,5-Pyrimidinediamine,6-chloro-N4-propyl- Specification
The 4,5-Pyrimidinediamine,6-chloro-N4-propyl-, with the CAS registry number 195252-56-3, is also known as 5-Amino-6-chloro-4-(propylamino)pyrimidine. This chemical's molecular formula is C7H11ClN4 and molecular weight is 186.64 What's more, its IUPAC name and systematic name is 6-Chloro-N4-propylpyrimidine-4,5-diamine.
Physical properties about 4,5-Pyrimidinediamine,6-chloro-N4-propyl-: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.64; (6)ACD/BCF (pH 7.4): 2.69; (7)ACD/KOC (pH 5.5): 69.36; (8)ACD/KOC (pH 7.4): 70.58; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 50.44 cm3; (15)Molar Volume: 142.5 cm3; (16)Surface Tension: 59.3 dyne/cm; (17)Density: 1.309 g/cm3; (18)Flash Point: 159.9 °C; (19)Enthalpy of Vaporization: 58.44 kJ/mol; (20)Boiling Point: 340.8 °C at 760 mmHg; (21)Vapour Pressure: 8.4E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ncnc(NCCC)c1N
(2) InChI: InChI=1/C7H11ClN4/c1-2-3-10-7-5(9)6(8)11-4-12-7/h4H,2-3,9H2,1H3,(H,10,11,12)
(3) InChIKey: GYPKKOOUKYMZRZ-UHFFFAOYAP
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