China (Mainland)
Ailanthone CAS NO.981-15-7
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- Product Details
Keywords
- Ailanthone (7CI);
- D13-Dehydrochaparrinone
- D13-Dehydrochaparrinone
Quick Details
- ProName: Ailanthone
- CasNo: 981-15-7
- Application: The Ailanthone, with the CAS registry ...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
- Transportation: The Ailanthone, with the CAS registry ...
- LimitNum: 0 Metric Ton
Superiority
The Ailanthone, with the CAS registry number 981-15-7, has the systematic name of (1β,11β,12α)-1,11,12-trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C20H24O7.
The characteristics of Ailanthone are as followings: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.13; (8)ACD/KOC (pH 7.4): 9.13; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 91.87 cm3; (15)Molar Volume: 254.8 cm3; (16)Polarizability: 36.42×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 231.6 °C; (20)Enthalpy of Vaporization: 108.4 kJ/mol; (21)Boiling Point: 641 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-19 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C5/C=C(/C)[C@@H]4C[C@H]2OC(=O)C[C@H]1\C(=C)[C@@H](O)[C@]3(O)OC[C@@]12[C@H]3[C@@]4(C)[C@@H]5O
(2)InChI: InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
(3)InChIKey: WBBVXGHSWZIJST-RLQYZCPEBG
The toxicity data is as follows:
Details
The Ailanthone, with the CAS registry number 981-15-7, has the systematic name of (1β,11β,12α)-1,11,12-trihydroxy-11,20-epoxypicrasa-3,13(21)-diene-2,16-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C20H24O7.
The characteristics of Ailanthone are as followings: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.13; (8)ACD/KOC (pH 7.4): 9.13; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 80.29 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 91.87 cm3; (15)Molar Volume: 254.8 cm3; (16)Polarizability: 36.42×10-24cm3; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.47 g/cm3; (19)Flash Point: 231.6 °C; (20)Enthalpy of Vaporization: 108.4 kJ/mol; (21)Boiling Point: 641 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-19 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C5/C=C(/C)[C@@H]4C[C@H]2OC(=O)C[C@H]1\C(=C)[C@@H](O)[C@]3(O)OC[C@@]12[C@H]3[C@@]4(C)[C@@H]5O
(2)InChI: InChI=1/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1
(3)InChIKey: WBBVXGHSWZIJST-RLQYZCPEBG
The toxicity data is as follows: