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Name
6-[(3-chloropropyl)amino]-1,3-dimethyluracil
- EINECS 252-129-9
- CAS No. 34654-81-4
- Article Data3
- CAS DataBase
- Density 1.29 g/cm3
- Solubility
- Melting Point 156.0 to 160.0 °C
- Formula C9H14ClN3O2
- Boiling Point 342.9 °C at 760 mmHg
- Molecular Weight 231.682
- Flash Point 161.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 6-[(3-chloropropyl)amino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione;6-(3-chloropropylamino)-1,3-dimethylpyrimidine-2,4-dione;
- PSA 56.03000
- LogP 0.19780
6-[(3-Chloropropyl)amino]-1,3-dimethyluracil Specification
The 6-[(3-Chloropropyl)amino]-1,3-dimethyluracil, with the CAS registry number 34654-81-4 and EINECS registry number 252-129-9, has the systematic name of 6-[(3-chloropropyl)amino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione. It belongs to the category of API intermediates. And the molecular formula of the chemical is C9H14ClN3O2.
The characteristics of 6-[(3-Chloropropyl)amino]-1,3-dimethyluracil are as followings: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 4.29; (6)ACD/BCF (pH 7.4): 4.31; (7)ACD/KOC (pH 5.5): 98.59; (8)ACD/KOC (pH 7.4): 99.01; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.86 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 57.83 cm3; (15)Molar Volume: 178.6 cm3; (16)Polarizability: 22.92×10-24cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 161.2 °C; (20)Enthalpy of Vaporization: 58.67 kJ/mol; (21)Boiling Point: 342.9 °C at 760 mmHg; (22)Vapour Pressure: 7.31E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1N(/C(=C\C(=O)N1C)NCCCCl)C
(2)InChI: InChI=1/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3
(3)InChIKey: RPYBDDBZRQGARJ-UHFFFAOYAL
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