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Name |
Cytidine,2'-chloro-2'-deoxy- (8CI,9CI) |
EINECS | N/A |
CAS No. | 10212-19-8 | Density | 1.863 g/cm3 |
PSA | 110.60000 | LogP | -0.73530 |
Solubility | N/A | Melting Point |
N/A |
Formula | C9H12ClN3O4 | Boiling Point | 551.253 °C at 760 mmHg |
Molecular Weight | 261.665 | Flash Point | 287.188 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Chloro-2'-deoxycytidine;2'-Deoxy-2'-chlorocytidine; |
Article Data | 3 |
The systematic name of Cytidine,2'-chloro-2'-deoxy- (8CI,9CI) is 4-amino-1-[(2R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one. With the CAS registry number 10212-19-8, it is also named as 2-Chloro-2'-deoxycytidine. In addition, its molecular formula is C9H12ClN3O4 and its molecular weight is 261.66.
The other characteristics of Cytidine,2'-chloro-2'-deoxy- (8CI,9CI) can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3.137; (5)ACD/KOC (pH 7.4): 3.279; (6)#H bond acceptors: 7; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 108.38 Å2; (10)Index of Refraction: 1.736; (11)Molar Refractivity: 56.392 cm3; (12)Molar Volume: 140.461 cm3; (13)Polarizability: 22.355×10-24cm3; (14)Surface Tension: 78.662 dyne/cm; (15)Density: 1.863 g/cm3; (16)Flash Point: 287.188 °C; (17)Enthalpy of Vaporization: 95.578 kJ/mol; (18)Boiling Point: 551.253 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cn(c(=O)nc1N)[C@H]2C([C@@H]([C@H](O2)CO)O)Cl
(2)InChI: InChI=1/C9H12ClN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6,7-,8-/m1/s1
(3)InChIKey: LOZPBORRQPATRO-RNMRRNDGBH
(4)Std. InChI: InChI=1S/C9H12ClN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6,7-,8-/m1/s1
(5)Std. InChIKey: LOZPBORRQPATRO-RNMRRNDGSA-N