-
Name
(3aR,4S,6R,6aS)-6-Aminotetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol
- EINECS 692-595-4
- CAS No. 155899-66-4
- Article Data17
- CAS DataBase
- Density 1.17 g/cm3
- Solubility
- Melting Point 85-88 °C
- Formula C8H15NO3
- Boiling Point 287.988 °C at 760 mmHg
- Molecular Weight 173.212
- Flash Point 127.971 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4H-Cyclopenta-1,3-dioxol-4-ol, 6-aminotetrahydro-2,2-dimethyl-, [3aR-(3aα,4α,6α,6aα)]-;(3aS,4R,6S,6aR)-6-Hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-amine;
- PSA 64.71000
- LogP 0.29870
(3aR,4S,6R,6aS)-6-Aminotetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol Specification
The (3aR,4S,6R,6aS)-6-Aminotetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol, with the CAS registry number 155899-66-4, is also known as 4H-Cyclopenta-1,3-dioxol-4-ol, 6-aminotetrahydro-2,2-dimethyl-, (3aR,4S,6R,6aS)-. This chemical's molecular formula is C8H15NO3 and molecular weight is 173.21. What's more, its systematic name is (3aR,4S,6R,6aS)-6-Amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
Physical properties of (3aR,4S,6R,6aS)-6-Aminotetrahydro-2,2-dimethyl-4H-cyclopenta-1,3-dioxol-4-ol are: (1)ACD/LogP: -0.445; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.61; (4)ACD/LogD (pH 7.4): -0.93; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 4.48; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 64.71 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 43.398 cm3; (15)Molar Volume: 148.01 cm3; (16)Polarizability: 17.204×10-24cm3; (17)Surface Tension: 42.5 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 127.971 °C; (20)Enthalpy of Vaporization: 61.177 kJ/mol; (21)Boiling Point: 287.988 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O1[C@H]2[C@H](N)C[C@H](O)[C@H]2OC1(C)C
(2)Std. InChI: InChI=1S/C8H15NO3/c1-8(2)11-6-4(9)3-5(10)7(6)12-8/h4-7,10H,3,9H2,1-2H3/t4-,5+,6+,7-/m1/s1
(3)Std. InChIKey: AXPYGRDXRLICKY-JRTVQGFMSA-N
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