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Name |
Riboflavin,5'-butanoate (9CI) |
EINECS | N/A |
CAS No. | 20704-80-7 | Density | 1.5 g/cm3 |
PSA | 93.36000 | LogP | 10.57760 |
Solubility | N/A | Melting Point |
N/A |
Formula | C21H26N4O7 | Boiling Point | N/A |
Molecular Weight | 446.46 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Riboflavine,5'-butyrate (8CI);Butyric acid, 5'-esterwith riboflavine;Riboflavin 5'-butyrate;Vitamin B2-butyrate; |
Article Data | 1 |
The Riboflavin,5'-butanoate (9CI) is an organic compound with the formula C21H26N4O7. The systematic name of this chemical is 1-O-butanoyl-5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol. With the CAS registry number 20704-80-7, it is also named as Riboflavin-5'-monobutyrate.
Physical properties about Riboflavin,5'-butanoate (9CI) are: (1)ACD/LogP: 0.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.44; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 1.26; (6)ACD/BCF (pH 7.4): 1.26; (7)ACD/KOC (pH 5.5): 41.08; (8)ACD/KOC (pH 7.4): 40.95; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 119.33 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 110.74 cm3; (15)Molar Volume: 297.3 cm3; (16)Polarizability: 43.9×10-24cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.5 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H](O)[C@H](O)[C@H](O)CN\2c3cc(c(cc3/N=C1\C/2=N/C(=O)NC1=O)C)C)CCC
(2)InChI: InChI=1/C21H26N4O7/c1-4-5-16(28)32-9-15(27)18(29)14(26)8-25-13-7-11(3)10(2)6-12(13)22-17-19(25)23-21(31)24-20(17)30/h6-7,14-15,18,26-27,29H,4-5,8-9H2,1-3H3,(H,24,30,31)/t14-,15+,18-/m1/s1
(3)InChIKey: DNNYFPLSGADQHQ-RVKKMQEKBS
(4)Std. InChI: InChI=1S/C21H26N4O7/c1-4-5-16(28)32-9-15(27)18(29)14(26)8-25-13-7-11(3)10(2)6-12(13)22-17-19(25)23-21(31)24-20(17)30/h6-7,14-15,18,26-27,29H,4-5,8-9H2,1-3H3,(H,24,30,31)/t14-,15+,18-/m1/s1
(5)Std. InChIKey: DNNYFPLSGADQHQ-RVKKMQEKSA-N